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ENAMINE-ZINC03171357

 MMsINC code: MMs01294314
Type: Neutral
Formula: C17H19N3O4S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H19N3O4S/c21-17(13-3-1-4-14(11-13)20(22)23)18-12-15(16-5-2-10-25-16)19-6-8-24-9-7-19/h1-5,10-11,15H,6-9,12H2,(H,18,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=126.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -4.08518  SlogP: 2.5551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861838  Sterimol/B1: 2.47422  Sterimol/B2: 3.82851  Sterimol/B3: 5.34628
  Sterimol/B4: 5.63254  Sterimol/L: 17.1332 
 
 Surface and Volume Properties
  Accessible surface: 582.546  Positive charged surface: 322.78  Negative charged surface: 259.765  Volume: 321
  Hydrophobic surface: 449.223  Hydrophilic surface: 133.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01294315
ENAMINE-ZINC03171357