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IFLAB-ZINC04370314

 MMsINC code: MMs02048473
Type: Neutral
Formula: C9H10N4O2S
SMILES:   S(C(C(OC)=O)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H10N4O2S/c1-5(9(14)15-2)16-8-6-7(11-3-10-6)12-4-13-8/h3-5H,1-2H3,(H,10,11,12,13)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.271 g/mol  logS: -3.53998  SlogP: 1.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416665  Sterimol/B1: 2.45271  Sterimol/B2: 3.32946  Sterimol/B3: 3.71843
  Sterimol/B4: 5.33569  Sterimol/L: 14.3865 
 
 Surface and Volume Properties
  Accessible surface: 437.157  Positive charged surface: 327.184  Negative charged surface: 109.973  Volume: 206
  Hydrophobic surface: 244.544  Hydrophilic surface: 192.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.