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PUBCHEM-ZINC00656008

 MMsINC code: MMs02721557
Type: Neutral
Formula: C25H25ClN2O3S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)N2CCc3c(C2)cccc3)ccc1C
InChI:   InChI=1/C25H25ClN2O3S/c1-18-7-11-23(12-8-18)32(30,31)28(22-10-9-19(2)24(26)15-22)17-25(29)27-14-13-20-5-3-4-6-21(20)16-27/h3-12,15H,13-14,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.005 g/mol  logS: -6.50933  SlogP: 5.00341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157178  Sterimol/B1: 2.31537  Sterimol/B2: 3.448  Sterimol/B3: 5.79119
  Sterimol/B4: 11.2689  Sterimol/L: 17.0548 
 
 Surface and Volume Properties
  Accessible surface: 733.988  Positive charged surface: 403.789  Negative charged surface: 330.199  Volume: 430.625
  Hydrophobic surface: 669.691  Hydrophilic surface: 64.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.