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ASINEX-ZINC05017997

 MMsINC code: MMs00437024
Type: Neutral
Formula: C15H11Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1CC1S\C(\NC1=O)=N\N=C\c1occc1
InChI:   InChI=1/C15H11Cl2N3O2S/c16-10-4-3-9(12(17)7-10)6-13-14(21)19-15(23-13)20-18-8-11-2-1-5-22-11/h1-5,7-8,13H,6H2,(H,19,20,21)/b18-8+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=41.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.244 g/mol  logS: -6.49853  SlogP: 3.75057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197632  Sterimol/B1: 3.00272  Sterimol/B2: 3.0304  Sterimol/B3: 4.0682
  Sterimol/B4: 5.05408  Sterimol/L: 19.7267 
 
 Surface and Volume Properties
  Accessible surface: 586.562  Positive charged surface: 242.88  Negative charged surface: 343.682  Volume: 301.625
  Hydrophobic surface: 428.255  Hydrophilic surface: 158.307
 
 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.