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CHEMSTAR-ZINC02749123

 MMsINC code: MMs01082122
Type: Neutral
Formula: C17H15N3O7S
SMILES:   s1cccc1C(=O)NCC(=O)NCC(OCC(=O)c1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C17H15N3O7S/c21-13(11-3-5-12(6-4-11)20(25)26)10-27-16(23)9-18-15(22)8-19-17(24)14-2-1-7-28-14/h1-7H,8-10H2,(H,18,22)(H,19,24)

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Potential Energy
Epot(MMFF94)=90.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.387 g/mol  logS: -4.8079  SlogP: 0.9284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00263359  Sterimol/B1: 2.37363  Sterimol/B2: 2.37659  Sterimol/B3: 3.91505
  Sterimol/B4: 3.98478  Sterimol/L: 24.9808 
 
 Surface and Volume Properties
  Accessible surface: 674.946  Positive charged surface: 320.383  Negative charged surface: 354.564  Volume: 338.625
  Hydrophobic surface: 405.714  Hydrophilic surface: 269.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.