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PUBCHEM-ZINC00744577

 MMsINC code: MMs02735956
Type: Neutral
Formula: C26H35ClN4O4S
SMILES:   Clc1ccc(NC(=O)N2CCN(CC2)C(=O)C(NS(=O)(=O)c2c(cc(cc2C)C)C)C(C
C)C)cc1
InChI:   InChI=1/C26H35ClN4O4S/c1-6-18(3)23(29-36(34,35)24-19(4)15-17(2)16-20(24)5)25(32)30-11-13-31(14-12-30)26(33)28-22-9-7-21(27)8-10-22/h7-10,15-16,18,23,29H,6,11-14H2,1-5H3,(H,28,33)/t18-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.109 g/mol  logS: -5.94506  SlogP: 4.33456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844233  Sterimol/B1: 2.39475  Sterimol/B2: 2.86857  Sterimol/B3: 6.11835
  Sterimol/B4: 9.60479  Sterimol/L: 20.7413 
 
 Surface and Volume Properties
  Accessible surface: 775.726  Positive charged surface: 445.336  Negative charged surface: 330.39  Volume: 494.5
  Hydrophobic surface: 643.817  Hydrophilic surface: 131.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.