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ENAMINE-ZINC03168443

 MMsINC code: MMs01293432
Type: Neutral
Formula: C17H19N3O4S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H19N3O4S/c21-17(13-3-5-14(6-4-13)20(22)23)18-12-15(16-2-1-11-25-16)19-7-9-24-10-8-19/h1-6,11,15H,7-10,12H2,(H,18,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=130.862 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: 0.0836381  Sterimol/B1: 2.23429  Sterimol/B2: 3.03886  Sterimol/B3: 4.81617
  Sterimol/B4: 7.21844  Sterimol/L: 17.4725 
 
 Surface and Volume Properties
  Accessible surface: 585.89  Positive charged surface: 326.757  Negative charged surface: 259.133  Volume: 321.125
  Hydrophobic surface: 454.881  Hydrophilic surface: 131.009
 
 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


MMs01293433
ENAMINE-ZINC03168443