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ENAMINE-ZINC04058838

 MMsINC code: MMs01531000
Type: Neutral
Formula: C17H16N4O3S
SMILES:   s1c2cc(NC(=O)c3cc([N+](=O)[O-])c(NCC)cc3)ccc2nc1C
InChI:   InChI=1/C17H16N4O3S/c1-3-18-13-6-4-11(8-15(13)21(23)24)17(22)20-12-5-7-14-16(9-12)25-10(2)19-14/h4-9,18H,3H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.406 g/mol  logS: -4.94617  SlogP: 4.19702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109619  Sterimol/B1: 2.69373  Sterimol/B2: 3.16294  Sterimol/B3: 3.57189
  Sterimol/B4: 6.30742  Sterimol/L: 20.1005 
 
 Surface and Volume Properties
  Accessible surface: 604.404  Positive charged surface: 315.177  Negative charged surface: 289.227  Volume: 315.375
  Hydrophobic surface: 435.401  Hydrophilic surface: 169.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.