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NANOSIN-ZINC04256599

 MMsINC code: MMs02204850
Type: Neutral
Formula: C14H14N6O8S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(nc(OC)n1)C)c1cc([N+](=O)[O-])ccc1C(OC)
=O
InChI:   InChI=1/C14H14N6O8S/c1-7-15-12(18-14(16-7)28-3)17-13(22)19-29(25,26)10-6-8(20(23)24)4-5-9(10)11(21)27-2/h4-6H,1-3H3,(H2,15,16,17,18,19,22)

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Potential Energy
Epot(MMFF94)=-25.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.366 g/mol  logS: -4.95857  SlogP: 0.39382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152359  Sterimol/B1: 3.02912  Sterimol/B2: 4.13024  Sterimol/B3: 5.83718
  Sterimol/B4: 8.1742  Sterimol/L: 14.0419 
 
 Surface and Volume Properties
  Accessible surface: 615.542  Positive charged surface: 369.603  Negative charged surface: 245.939  Volume: 329.75
  Hydrophobic surface: 338.453  Hydrophilic surface: 277.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.