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ENAMINE-ZINC06176206

 MMsINC code: MMs01659381
Type: Tautomer
Formula: C13H17N3O3S2
SMILES:   S1C(CC(O)=O)C(=NN=C1NC(COC)C)c1sccc1
InChI:   InChI=1/C13H17N3O3S2/c1-8(7-19-2)14-13-16-15-12(9-4-3-5-20-9)10(21-13)6-11(17)18/h3-5,8,10H,6-7H2,1-2H3,(H,14,16)(H,17,18)/t8-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.429 g/mol  logS: -3.51478  SlogP: 2.0228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619417  Sterimol/B1: 2.11786  Sterimol/B2: 3.85617  Sterimol/B3: 5.55267
  Sterimol/B4: 6.90226  Sterimol/L: 16.9807 
 
 Surface and Volume Properties
  Accessible surface: 558.259  Positive charged surface: 337.225  Negative charged surface: 221.034  Volume: 291
  Hydrophobic surface: 369.268  Hydrophilic surface: 188.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01659380
ENAMINE-ZINC06176206