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PUBCHEM-ZINC00441491

 MMsINC code: MMs02683849
Type: Neutral
Formula: C15H10Cl2N2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ncccc1Cl)cc(cc2)C
InChI:   InChI=1/C15H10Cl2N2OS/c1-8-4-5-9-11(7-8)21-13(12(9)17)15(20)19-14-10(16)3-2-6-18-14/h2-7H,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.23 g/mol  logS: -6.00384  SlogP: 5.16382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0025595  Sterimol/B1: 2.1878  Sterimol/B2: 2.5124  Sterimol/B3: 4.02424
  Sterimol/B4: 6.03158  Sterimol/L: 17.2235 
 
 Surface and Volume Properties
  Accessible surface: 532.348  Positive charged surface: 236.721  Negative charged surface: 290.59  Volume: 279
  Hydrophobic surface: 490.048  Hydrophilic surface: 42.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.