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IFLAB-ZINC00077946

 MMsINC code: MMs01973170
Type: Neutral
Formula: C13H15N3O4S
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H15N3O4S/c1-13(2)15(8-17)11(7-21-13)12(18)14-9-4-3-5-10(6-9)16(19)20/h3-6,8,11H,7H2,1-2H3,(H,14,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=95.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.346 g/mol  logS: -4.19116  SlogP: 1.8432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098411  Sterimol/B1: 3.37108  Sterimol/B2: 3.6278  Sterimol/B3: 4.56022
  Sterimol/B4: 5.8652  Sterimol/L: 14.5931 
 
 Surface and Volume Properties
  Accessible surface: 505.193  Positive charged surface: 263.34  Negative charged surface: 241.852  Volume: 267.875
  Hydrophobic surface: 286.691  Hydrophilic surface: 218.502
 
 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.