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MAYBRIDGE-ZINC01036545

 MMsINC code: MMs02151805
Type: Neutral
Formula: C10H6ClN3OS
SMILES:   Clc1ccc(cc1)-c1n2c(SCC2=O)nn1
InChI:   InChI=1/C10H6ClN3OS/c11-7-3-1-6(2-4-7)9-12-13-10-14(9)8(15)5-16-10/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.697 g/mol  logS: -5.45663  SlogP: 2.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348176  Sterimol/B1: 2.097  Sterimol/B2: 3.07159  Sterimol/B3: 3.33354
  Sterimol/B4: 5.16649  Sterimol/L: 13.4491 
 
 Surface and Volume Properties
  Accessible surface: 406.18  Positive charged surface: 158.561  Negative charged surface: 247.619  Volume: 202.125
  Hydrophobic surface: 265.524  Hydrophilic surface: 140.656
 
 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.