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ASINEX-ZINC00370632

 MMsINC code: MMs00125494
Type: Neutral
Formula: C9H13N3O2S
SMILES:   S(C)c1nc(NC)c(cn1)C(OCC)=O
InChI:   InChI=1/C9H13N3O2S/c1-4-14-8(13)6-5-11-9(15-3)12-7(6)10-2/h5H,4H2,1-3H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -2.72754  SlogP: 1.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240346  Sterimol/B1: 2.42899  Sterimol/B2: 2.5548  Sterimol/B3: 3.07112
  Sterimol/B4: 7.48822  Sterimol/L: 13.9356 
 
 Surface and Volume Properties
  Accessible surface: 456.031  Positive charged surface: 336.654  Negative charged surface: 119.377  Volume: 210
  Hydrophobic surface: 316.194  Hydrophilic surface: 139.837
 
 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.