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PUBCHEM-ZINC00049043

 MMsINC code: MMs02630210
Type: Neutral
Formula: C15H12ClN3S
SMILES:   Clc1ccccc1NC(=S)Nc1cc(C#N)c(cc1)C
InChI:   InChI=1/C15H12ClN3S/c1-10-6-7-12(8-11(10)9-17)18-15(20)19-14-5-3-2-4-13(14)16/h2-8H,1H3,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.801 g/mol  logS: -6.02783  SlogP: 4.329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619241  Sterimol/B1: 3.31064  Sterimol/B2: 4.3556  Sterimol/B3: 4.38717
  Sterimol/B4: 4.80126  Sterimol/L: 15.3557 
 
 Surface and Volume Properties
  Accessible surface: 521.905  Positive charged surface: 243.713  Negative charged surface: 278.191  Volume: 273.875
  Hydrophobic surface: 381.098  Hydrophilic surface: 140.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.