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ASINEX-ZINC05042684

 MMsINC code: MMs00439536
Type: Neutral
Formula: C10H13N3O3S
SMILES:   S1(=O)(=O)NC(c2ccc(OCC)cc2)C(N1)=N
InChI:   InChI=1/C10H13N3O3S/c1-2-16-8-5-3-7(4-6-8)9-10(11)13-17(14,15)12-9/h3-6,9,12H,2H2,1H3,(H2,11,13)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.74171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.298 g/mol  logS: -2.17858  SlogP: 0.63677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759922  Sterimol/B1: 3.42588  Sterimol/B2: 3.69337  Sterimol/B3: 4.092
  Sterimol/B4: 4.60543  Sterimol/L: 14.2782 
 
 Surface and Volume Properties
  Accessible surface: 446.189  Positive charged surface: 256.081  Negative charged surface: 190.108  Volume: 217.75
  Hydrophobic surface: 227.869  Hydrophilic surface: 218.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.