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CHEMBRIDGE-ZINC00130336

 MMsINC code: MMs00590177
Type: Ionized
Formula: C15H14NO3S2-
SMILES:   s1c2c(CCCCC2)c(C(=O)[O-])c1NC(=O)c1sccc1
InChI:   InChI=1/C15H15NO3S2/c17-13(11-7-4-8-20-11)16-14-12(15(18)19)9-5-2-1-3-6-10(9)21-14/h4,7-8H,1-3,5-6H2,(H,16,17)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=26.1901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -4.96043  SlogP: 2.69424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228698  Sterimol/B1: 3.16641  Sterimol/B2: 3.20431  Sterimol/B3: 3.82398
  Sterimol/B4: 5.4801  Sterimol/L: 16.2866 
 
 Surface and Volume Properties
  Accessible surface: 510.369  Positive charged surface: 277.086  Negative charged surface: 233.283  Volume: 278.375
  Hydrophobic surface: 402.623  Hydrophilic surface: 107.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00590176
CHEMBRIDGE-ZINC00130336