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IBS-ZINC02453048

 MMsINC code: MMs01868784
Type: Neutral
Formula: C17H15Cl2N3S
SMILES:   Clc1cccc(Cl)c1CSc1nnc(n1C)-c1ccc(cc1)C
InChI:   InChI=1/C17H15Cl2N3S/c1-11-6-8-12(9-7-11)16-20-21-17(22(16)2)23-10-13-14(18)4-3-5-15(13)19/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.3 g/mol  logS: -7.89659  SlogP: 6.01522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374154  Sterimol/B1: 3.85064  Sterimol/B2: 4.04995  Sterimol/B3: 4.4036
  Sterimol/B4: 4.75945  Sterimol/L: 19.0961 
 
 Surface and Volume Properties
  Accessible surface: 597.136  Positive charged surface: 287.34  Negative charged surface: 309.797  Volume: 322.875
  Hydrophobic surface: 529.93  Hydrophilic surface: 67.206
 
 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.