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ENAMINE-ZINC03365729

 MMsINC code: MMs01398423
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1c(C)c(C)c(C(OCc2ccc([N+](=O)[O-])cc2)=O)c1NC(=O)C
InChI:   InChI=1/C16H16N2O5S/c1-9-10(2)24-15(17-11(3)19)14(9)16(20)23-8-12-4-6-13(7-5-12)18(21)22/h4-7H,8H2,1-3H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=87.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -4.97306  SlogP: 3.85494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943787  Sterimol/B1: 2.23176  Sterimol/B2: 3.7345  Sterimol/B3: 4.19475
  Sterimol/B4: 9.43699  Sterimol/L: 15.7906 
 
 Surface and Volume Properties
  Accessible surface: 594.814  Positive charged surface: 285.978  Negative charged surface: 308.836  Volume: 305.375
  Hydrophobic surface: 434.354  Hydrophilic surface: 160.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.