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CHEMBRIDGE-ZINC04194402

 MMsINC code: MMs00765580
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S\1CC(=O)N/C/1=N\N=C\CCc1oc(cc1)C
InChI:   InChI=1/C11H13N3O2S/c1-8-4-5-9(16-8)3-2-6-12-14-11-13-10(15)7-17-11/h4-6H,2-3,7H2,1H3,(H,13,14,15)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -3.45736  SlogP: 1.72539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278565  Sterimol/B1: 2.27015  Sterimol/B2: 3.86091  Sterimol/B3: 3.93333
  Sterimol/B4: 4.13748  Sterimol/L: 17.2297 
 
 Surface and Volume Properties
  Accessible surface: 510.144  Positive charged surface: 304.701  Negative charged surface: 205.442  Volume: 230.875
  Hydrophobic surface: 326.151  Hydrophilic surface: 183.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.