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ENAMINE-ZINC06898673

 MMsINC code: MMs01711945
Type: Neutral
Formula: C12H15FN4O4S
SMILES:   S(CCC(NC(=O)N)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1)C
InChI:   InChI=1/C12H15FN4O4S/c1-22-5-4-9(16-12(14)19)11(18)15-7-2-3-8(13)10(6-7)17(20)21/h2-3,6,9H,4-5H2,1H3,(H,15,18)(H3,14,16,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=57.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.34 g/mol  logS: -3.98561  SlogP: 1.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372514  Sterimol/B1: 2.98782  Sterimol/B2: 2.99643  Sterimol/B3: 3.39821
  Sterimol/B4: 7.1015  Sterimol/L: 16.5674 
 
 Surface and Volume Properties
  Accessible surface: 547.236  Positive charged surface: 293.302  Negative charged surface: 253.934  Volume: 273.75
  Hydrophobic surface: 289.613  Hydrophilic surface: 257.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.