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CHEMBRIDGE-ZINC00373802

 MMsINC code: MMs00610970
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N2O5S/c1-9-10(2)24-15(14(9)16(20)23-3)17-13(19)8-11-4-6-12(7-5-11)18(21)22/h4-7H,8H2,1-3H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=99.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -5.02717  SlogP: 3.24091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519818  Sterimol/B1: 3.60037  Sterimol/B2: 3.79947  Sterimol/B3: 4.68134
  Sterimol/B4: 6.69383  Sterimol/L: 16.5392 
 
 Surface and Volume Properties
  Accessible surface: 593.985  Positive charged surface: 323.221  Negative charged surface: 270.763  Volume: 305.5
  Hydrophobic surface: 446.775  Hydrophilic surface: 147.21
 
 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.