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CHEMBRIDGE-ZINC02835078

 MMsINC code: MMs00722496
Type: Ionized
Formula: C20H16NO3S2-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(c2c(cccc2C)CC)C1=S
InChI:   InChI=1/C20H17NO3S2/c1-3-14-6-4-5-12(2)17(14)21-18(22)16(26-20(21)25)11-13-7-9-15(10-8-13)19(23)24/h4-11H,3H2,1-2H3,(H,23,24)/p-1/b16-11-

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Potential Energy
Epot(MMFF94)=82.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -7.12782  SlogP: 3.32669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602966  Sterimol/B1: 2.4713  Sterimol/B2: 4.52128  Sterimol/B3: 4.68676
  Sterimol/B4: 8.29182  Sterimol/L: 17.7146 
 
 Surface and Volume Properties
  Accessible surface: 608.781  Positive charged surface: 278.112  Negative charged surface: 330.669  Volume: 350.375
  Hydrophobic surface: 393.201  Hydrophilic surface: 215.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00722495
CHEMBRIDGE-ZINC02835078