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PUBCHEM-ZINC06059720

 MMsINC code: MMs03517810
Type: Neutral
Formula: C17H13Cl2N3OS
SMILES:   Clc1ccccc1CC1SC(=NC1=O)N\N=C\c1ccc(Cl)cc1
InChI:   InChI=1/C17H13Cl2N3OS/c18-13-7-5-11(6-8-13)10-20-22-17-21-16(23)15(24-17)9-12-3-1-2-4-14(12)19/h1-8,10,15H,9H2,(H,21,22,23)/b20-10+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=93.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.283 g/mol  logS: -6.74696  SlogP: 4.15757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013128  Sterimol/B1: 2.58632  Sterimol/B2: 3.69716  Sterimol/B3: 4.52798
  Sterimol/B4: 4.59546  Sterimol/L: 20.1252 
 
 Surface and Volume Properties
  Accessible surface: 609.518  Positive charged surface: 275.867  Negative charged surface: 333.651  Volume: 322.875
  Hydrophobic surface: 469.299  Hydrophilic surface: 140.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.