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IBS-ZINC00547744

 MMsINC code: MMs01753098
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(CC(OCC)=O)c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C12H13N3O2S/c1-2-17-10(16)8-18-12-13-11(14-15-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -5.02756  SlogP: 2.1269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00840195  Sterimol/B1: 2.37611  Sterimol/B2: 2.3766  Sterimol/B3: 3.13357
  Sterimol/B4: 7.07196  Sterimol/L: 16.885 
 
 Surface and Volume Properties
  Accessible surface: 515.638  Positive charged surface: 313.213  Negative charged surface: 202.425  Volume: 244
  Hydrophobic surface: 331.414  Hydrophilic surface: 184.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.