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ENAMINE-ZINC03168441

 MMsINC code: MMs01293430
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-/m1/s1

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Potential Energy
Epot(MMFF94)=134.147 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: 0.10805  Sterimol/B1: 2.14947  Sterimol/B2: 2.76375  Sterimol/B3: 4.93566
  Sterimol/B4: 7.10772  Sterimol/L: 17.7101 
 
 Surface and Volume Properties
  Accessible surface: 578.437  Positive charged surface: 310.3  Negative charged surface: 268.137  Volume: 319.875
  Hydrophobic surface: 445.369  Hydrophilic surface: 133.068
 
 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


MMs01293431
ENAMINE-ZINC03168441