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PUBCHEM-ZINC06363356

 MMsINC code: MMs03687570
Type: Neutral
Formula: C16H21N3O4S
SMILES:   S(CC(NC(=O)C)C(=O)NC1CCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H21N3O4S/c1-11(20)17-15(16(21)18-12-5-2-3-6-12)10-24-14-8-4-7-13(9-14)19(22)23/h4,7-9,12,15H,2-3,5-6,10H2,1H3,(H,17,20)(H,18,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=85.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.427 g/mol  logS: -4.50493  SlogP: 2.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652621  Sterimol/B1: 2.08214  Sterimol/B2: 2.86028  Sterimol/B3: 4.24617
  Sterimol/B4: 9.17655  Sterimol/L: 17.7194 
 
 Surface and Volume Properties
  Accessible surface: 612.979  Positive charged surface: 352.445  Negative charged surface: 260.535  Volume: 320.5
  Hydrophobic surface: 440.894  Hydrophilic surface: 172.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.