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ASINEX-ZINC00872907

 MMsINC code: MMs00202567
Type: Neutral
Formula: C16H12Cl2N2S
SMILES:   Clc1ccccc1Nc1sc(cn1)Cc1ccc(Cl)cc1
InChI:   InChI=1/C16H12Cl2N2S/c17-12-7-5-11(6-8-12)9-13-10-19-16(21-13)20-15-4-2-1-3-14(15)18/h1-8,10H,9H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.258 g/mol  logS: -5.901  SlogP: 5.78427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816315  Sterimol/B1: 2.56191  Sterimol/B2: 4.28734  Sterimol/B3: 4.69004
  Sterimol/B4: 6.54064  Sterimol/L: 16.3649 
 
 Surface and Volume Properties
  Accessible surface: 549.013  Positive charged surface: 247.312  Negative charged surface: 301.701  Volume: 291.75
  Hydrophobic surface: 524.004  Hydrophilic surface: 25.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.