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PUBCHEM-ZINC00744975

 MMsINC code: MMs02736108
Type: Neutral
Formula: C24H36ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(CC)C)C(=O)N2CCN(CC2)C(=O)CCC2CCCC2)cc1
InChI:   InChI=1/C24H36ClN3O4S/c1-3-18(2)23(26-33(31,32)21-11-9-20(25)10-12-21)24(30)28-16-14-27(15-17-28)22(29)13-8-19-6-4-5-7-19/h9-12,18-19,23,26H,3-8,13-17H2,1-2H3/t18-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.088 g/mol  logS: -6.16831  SlogP: 3.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988293  Sterimol/B1: 2.10381  Sterimol/B2: 4.12598  Sterimol/B3: 4.87636
  Sterimol/B4: 12.7828  Sterimol/L: 18.8795 
 
 Surface and Volume Properties
  Accessible surface: 775.458  Positive charged surface: 495  Negative charged surface: 280.457  Volume: 464.375
  Hydrophobic surface: 629.587  Hydrophilic surface: 145.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.