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IFLAB-ZINC02458523

 MMsINC code: MMs01991384
Type: Neutral
Formula: C10H7ClN2OS
SMILES:   Clc1ccc(cc1)\C=C/1\SC(=NC\1=O)N
InChI:   InChI=1/C10H7ClN2OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(12)15-8/h1-5H,(H2,12,13,14)/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.698 g/mol  logS: -4.02571  SlogP: 2.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310395  Sterimol/B1: 2.10326  Sterimol/B2: 3.19257  Sterimol/B3: 3.20532
  Sterimol/B4: 4.5703  Sterimol/L: 14.0994 
 
 Surface and Volume Properties
  Accessible surface: 413.616  Positive charged surface: 184.216  Negative charged surface: 229.4  Volume: 199
  Hydrophobic surface: 236.616  Hydrophilic surface: 177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.