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MAYBRIDGE-ZINC00076015

 MMsINC code: MMs02128048
Type: Neutral
Formula: C12H12ClN3S
SMILES:   Clc1ccc(cc1)C1=N/C(/SC1)=N/N=C(C)C
InChI:   InChI=1/C12H12ClN3S/c1-8(2)15-16-12-14-11(7-17-12)9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3/b16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.768 g/mol  logS: -4.75037  SlogP: 3.6277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00985571  Sterimol/B1: 2.37997  Sterimol/B2: 2.51403  Sterimol/B3: 2.73523
  Sterimol/B4: 6.06496  Sterimol/L: 16.8654 
 
 Surface and Volume Properties
  Accessible surface: 499.625  Positive charged surface: 258.427  Negative charged surface: 241.198  Volume: 242.5
  Hydrophobic surface: 406.321  Hydrophilic surface: 93.304
 
 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.