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NCID-ZINC05371659

 MMsINC code: MMs02456143
Type: Neutral
Formula: C9H13N5O4S
SMILES:   s1c([N+](=O)[O-])cnc1N(CC(=O)NC)C(=O)NCC
InChI:   InChI=1/C9H13N5O4S/c1-3-11-8(16)13(5-6(15)10-2)9-12-4-7(19-9)14(17)18/h4H,3,5H2,1-2H3,(H,10,15)(H,11,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.3 g/mol  logS: -2.39484  SlogP: 0.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694648  Sterimol/B1: 2.62285  Sterimol/B2: 3.00388  Sterimol/B3: 3.1844
  Sterimol/B4: 8.63252  Sterimol/L: 14.354 
 
 Surface and Volume Properties
  Accessible surface: 504.952  Positive charged surface: 325.286  Negative charged surface: 179.666  Volume: 237.75
  Hydrophobic surface: 301.435  Hydrophilic surface: 203.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.