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APOLLO-ZINC00160812

 MMsINC code: MMs00045939
Type: Neutral
Formula: C10H7Cl2N3S
SMILES:   Clc1ccc(cc1)-c1nc(SC)nc(Cl)n1
InChI:   InChI=1/C10H7Cl2N3S/c1-16-10-14-8(13-9(12)15-10)6-2-4-7(11)5-3-6/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.99007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.159 g/mol  logS: -6.82932  SlogP: 3.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00601436  Sterimol/B1: 2.37448  Sterimol/B2: 2.37563  Sterimol/B3: 3.1827
  Sterimol/B4: 6.3439  Sterimol/L: 15.1318 
 
 Surface and Volume Properties
  Accessible surface: 462.067  Positive charged surface: 164.265  Negative charged surface: 292.501  Volume: 224.25
  Hydrophobic surface: 369.268  Hydrophilic surface: 92.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.