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CHEMDIV-ZINC02475616

 MMsINC code: MMs00879751
Type: Ionized
Formula: C15H16NO4S2-
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H17NO4S2/c1-21-9-8-14(15(17)18)16-22(19,20)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14,16H,8-9H2,1H3,(H,17,18)/p-1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=39.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -4.55068  SlogP: 0.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207568  Sterimol/B1: 2.45119  Sterimol/B2: 3.61035  Sterimol/B3: 4.90021
  Sterimol/B4: 8.33316  Sterimol/L: 14.0188 
 
 Surface and Volume Properties
  Accessible surface: 510.158  Positive charged surface: 237.454  Negative charged surface: 268.331  Volume: 296.375
  Hydrophobic surface: 316.533  Hydrophilic surface: 193.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00879750
CHEMDIV-ZINC02475616