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ASINEX-ZINC00931568

 MMsINC code: MMs00224924
Type: Neutral
Formula: C25H24ClN3O2S
SMILES:   Clc1cc2NC(=O)C(=Cc2cc1C)CN(Cc1occc1)C(=S)NC(C)c1ccccc1
InChI:   InChI=1/C25H24ClN3O2S/c1-16-11-19-12-20(24(30)28-23(19)13-22(16)26)14-29(15-21-9-6-10-31-21)25(32)27-17(2)18-7-4-3-5-8-18/h3-13,17H,14-15H2,1-2H3,(H,27,32)(H,28,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.005 g/mol  logS: -8.0955  SlogP: 6.07672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733905  Sterimol/B1: 2.86081  Sterimol/B2: 3.84749  Sterimol/B3: 4.58326
  Sterimol/B4: 9.49159  Sterimol/L: 18.8459 
 
 Surface and Volume Properties
  Accessible surface: 718.612  Positive charged surface: 363.298  Negative charged surface: 355.314  Volume: 433.5
  Hydrophobic surface: 586.152  Hydrophilic surface: 132.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.