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OTAVA-ZINC05371071

 MMsINC code: MMs02592567
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S1\C(=C\c2[nH]ccc2)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C12H13N3O2S/c16-11-10(8-9-2-1-3-13-9)18-12(14-11)15-4-6-17-7-5-15/h1-3,8,13H,4-7H2/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -1.96706  SlogP: 1.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358041  Sterimol/B1: 2.6315  Sterimol/B2: 2.73747  Sterimol/B3: 3.61707
  Sterimol/B4: 5.00528  Sterimol/L: 15.1699 
 
 Surface and Volume Properties
  Accessible surface: 468.36  Positive charged surface: 314.908  Negative charged surface: 153.451  Volume: 235.75
  Hydrophobic surface: 302.084  Hydrophilic surface: 166.276
 
 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.