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CHEMBRIDGE-ZINC02381745

 MMsINC code: MMs00708603
Type: Neutral
Formula: C15H14N2O5S2
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(C(C(C)C)C(O)=O)C1=S
InChI:   InChI=1/C15H14N2O5S2/c1-8(2)12(14(19)20)16-13(18)11(24-15(16)23)7-9-3-5-10(6-4-9)17(21)22/h3-8,12H,1-2H3,(H,19,20)/b11-7-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=100.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.418 g/mol  logS: -5.75477  SlogP: 2.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755452  Sterimol/B1: 2.20893  Sterimol/B2: 3.10724  Sterimol/B3: 6.00396
  Sterimol/B4: 6.20156  Sterimol/L: 16.843 
 
 Surface and Volume Properties
  Accessible surface: 556.552  Positive charged surface: 230.149  Negative charged surface: 326.403  Volume: 304.125
  Hydrophobic surface: 251.707  Hydrophilic surface: 304.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00708604
CHEMBRIDGE-ZINC02381745