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ASINEX-ZINC00872087

 MMsINC code: MMs00202236
Type: Neutral
Formula: C18H17Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N
InChI:   InChI=1/C18H17Cl2N3O2S/c1-4-23(5-2)18(25)15-10(3)13(9-21)17(26-15)22-16(24)12-7-6-11(19)8-14(12)20/h6-8H,4-5H2,1-3H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.325 g/mol  logS: -6.14734  SlogP: 4.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323066  Sterimol/B1: 2.09282  Sterimol/B2: 3.89679  Sterimol/B3: 4.71114
  Sterimol/B4: 7.82957  Sterimol/L: 18.6642 
 
 Surface and Volume Properties
  Accessible surface: 624.582  Positive charged surface: 308.404  Negative charged surface: 316.178  Volume: 354.125
  Hydrophobic surface: 477.823  Hydrophilic surface: 146.759
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.