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KEYORGANICS-ZINC01392711

MMsINC code: MMs02100850

Type: Neutral
Formula: C15H10Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1Oc1nc(SC)nc2c1cccc2
InChI:   InChI=1/C15H10Cl2N2OS/c1-21-15-18-12-5-3-2-4-10(12)14(19-15)20-13-8-9(16)6-7-11(13)17/h2-8H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.23 g/mol  logS: -7.32011  SlogP: 5.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100821  Sterimol/B1: 2.76128  Sterimol/B2: 4.57464  Sterimol/B3: 4.90856
  Sterimol/B4: 6.98056  Sterimol/L: 14.1585 
 
 Surface and Volume Properties
  Accessible surface: 519.023  Positive charged surface: 205.785  Negative charged surface: 308.897  Volume: 283.625
  Hydrophobic surface: 438.662  Hydrophilic surface: 80.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.