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ENAMINE-ZINC03444066

MMsINC code: MMs01446108

Type: Neutral
Formula: C15H17N3O5S2
SMILES:   s1cccc1CNC(=O)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C15H17N3O5S2/c1-2-17(11-15(19)16-10-13-4-3-9-24-13)25(22,23)14-7-5-12(6-8-14)18(20)21/h3-9H,2,10-11H2,1H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=60.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.449 g/mol  logS: -4.16302  SlogP: 2.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641376  Sterimol/B1: 2.21747  Sterimol/B2: 2.46577  Sterimol/B3: 5.57339
  Sterimol/B4: 7.66683  Sterimol/L: 18.2234 
 
 Surface and Volume Properties
  Accessible surface: 603.398  Positive charged surface: 277.917  Negative charged surface: 325.481  Volume: 326.375
  Hydrophobic surface: 402.082  Hydrophilic surface: 201.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.