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CHEMDIV-ZINC04763414

 MMsINC code: MMs00949702
Type: Neutral
Formula: C25H23ClN4O3S
SMILES:   Clc1cc(N2CCN(CC2)C(=O)Cc2ccc(N3C(=O)c4sccc4NC3=O)cc2)c(cc1)C
InChI:   InChI=1/C25H23ClN4O3S/c1-16-2-5-18(26)15-21(16)28-9-11-29(12-10-28)22(31)14-17-3-6-19(7-4-17)30-24(32)23-20(8-13-34-23)27-25(30)33/h2-8,13,15H,9-12,14H2,1H3,(H,27,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.003 g/mol  logS: -6.3294  SlogP: 4.79349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412003  Sterimol/B1: 2.70174  Sterimol/B2: 3.83975  Sterimol/B3: 4.80771
  Sterimol/B4: 7.71859  Sterimol/L: 23.0084 
 
 Surface and Volume Properties
  Accessible surface: 759.31  Positive charged surface: 410.444  Negative charged surface: 348.866  Volume: 442.5
  Hydrophobic surface: 627.029  Hydrophilic surface: 132.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.