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PUBCHEM-ZINC06158731

 MMsINC code: MMs03569820
Type: Neutral
Formula: C15H19N3O4S
SMILES:   S(CC(NC(=O)C)C(=O)N1CCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H19N3O4S/c1-11(19)16-14(15(20)17-7-2-3-8-17)10-23-13-6-4-5-12(9-13)18(21)22/h4-6,9,14H,2-3,7-8,10H2,1H3,(H,16,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=88.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.4 g/mol  logS: -3.9954  SlogP: 1.814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918337  Sterimol/B1: 1.969  Sterimol/B2: 3.3326  Sterimol/B3: 3.96076
  Sterimol/B4: 9.58021  Sterimol/L: 16.0369 
 
 Surface and Volume Properties
  Accessible surface: 579.583  Positive charged surface: 332.651  Negative charged surface: 246.931  Volume: 305.625
  Hydrophobic surface: 409.037  Hydrophilic surface: 170.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.