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NIH-ZINC06528723

 MMsINC code: MMs02538554
Type: Neutral
Formula: C17H17N3O4S
SMILES:   S(=O)(=O)(NCc1nc2n(c1)C=CC(=C2)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C17H17N3O4S/c1-12-4-5-20-11-13(19-17(20)8-12)10-18-25(21,22)14-2-3-15-16(9-14)24-7-6-23-15/h2-5,8-9,11,18H,6-7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -2.95452  SlogP: 2.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574397  Sterimol/B1: 3.12546  Sterimol/B2: 3.98222  Sterimol/B3: 4.55537
  Sterimol/B4: 5.81516  Sterimol/L: 18.5739 
 
 Surface and Volume Properties
  Accessible surface: 595.476  Positive charged surface: 360.78  Negative charged surface: 234.697  Volume: 313.125
  Hydrophobic surface: 456.791  Hydrophilic surface: 138.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.