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CHEMDIV-ZINC04881198

 MMsINC code: MMs00960328
Type: Neutral
Formula: C18H13Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)-c1onc(c1)C(=O)Nc1sc(C)c(CC)c1C#N
InChI:   InChI=1/C18H13Cl2N3O2S/c1-3-11-9(2)26-18(12(11)8-21)22-17(24)15-7-16(25-23-15)10-4-5-13(19)14(20)6-10/h4-7H,3H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.293 g/mol  logS: -7.32292  SlogP: 5.70467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106917  Sterimol/B1: 2.05218  Sterimol/B2: 3.72349  Sterimol/B3: 4.40365
  Sterimol/B4: 5.87667  Sterimol/L: 20.5812 
 
 Surface and Volume Properties
  Accessible surface: 634.037  Positive charged surface: 265.919  Negative charged surface: 368.118  Volume: 343.125
  Hydrophobic surface: 478.083  Hydrophilic surface: 155.954
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.