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ENAMINE-ZINC06581657

 MMsINC code: MMs01676983
Type: Neutral
Formula: C12H13N5O2S
SMILES:   S(=O)(=O)(Nc1cc2n[nH]cc2cc1)c1c(n[nH]c1C)C
InChI:   InChI=1/C12H13N5O2S/c1-7-12(8(2)15-14-7)20(18,19)17-10-4-3-9-6-13-16-11(9)5-10/h3-6,17H,1-2H3,(H,13,16)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.335 g/mol  logS: -2.39226  SlogP: 1.70364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207995  Sterimol/B1: 2.76134  Sterimol/B2: 3.75756  Sterimol/B3: 4.327
  Sterimol/B4: 6.08232  Sterimol/L: 13.0118 
 
 Surface and Volume Properties
  Accessible surface: 457.306  Positive charged surface: 255.164  Negative charged surface: 198.681  Volume: 245.5
  Hydrophobic surface: 228.12  Hydrophilic surface: 229.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.