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ENAMINE-ZINC05017697

 MMsINC code: MMs01575322
Type: Neutral
Formula: C10H9N3O2S2
SMILES:   s1cccc1-c1nc(SC2CCOC2=O)[nH]n1
InChI:   InChI=1/C10H9N3O2S2/c14-9-7(3-4-15-9)17-10-11-8(12-13-10)6-2-1-5-16-6/h1-2,5,7H,3-4H2,(H,11,12,13)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.333 g/mol  logS: -4.67351  SlogP: 1.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329878  Sterimol/B1: 3.08506  Sterimol/B2: 3.17319  Sterimol/B3: 3.61214
  Sterimol/B4: 5.83636  Sterimol/L: 14.3286 
 
 Surface and Volume Properties
  Accessible surface: 442.744  Positive charged surface: 245.731  Negative charged surface: 197.013  Volume: 219.375
  Hydrophobic surface: 284.312  Hydrophilic surface: 158.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.