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ASINEX-ZINC00800922

 MMsINC code: MMs00170144
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S(CC(=O)N(C)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C13H13N3O4S/c1-16(2)11(17)6-21-13-15-14-12(20-13)8-3-4-9-10(5-8)19-7-18-9/h3-5H,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -4.99673  SlogP: 1.6456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00763429  Sterimol/B1: 2.62918  Sterimol/B2: 2.69395  Sterimol/B3: 3.6707
  Sterimol/B4: 3.97008  Sterimol/L: 18.9101 
 
 Surface and Volume Properties
  Accessible surface: 544.292  Positive charged surface: 356.615  Negative charged surface: 187.677  Volume: 265.625
  Hydrophobic surface: 346.272  Hydrophilic surface: 198.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.