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CHEMDIV-ZINC02278573

 MMsINC code: MMs00872944
Type: Ionized
Formula: C18H14NO3S2-
SMILES:   s1cccc1-c1csc(NC(=O)CCc2ccccc2)c1C(=O)[O-]
InChI:   InChI=1/C18H15NO3S2/c20-15(9-8-12-5-2-1-3-6-12)19-17-16(18(21)22)13(11-24-17)14-7-4-10-23-14/h1-7,10-11H,8-9H2,(H,19,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=34.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -5.54205  SlogP: 3.41137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392535  Sterimol/B1: 2.7437  Sterimol/B2: 3.57919  Sterimol/B3: 3.86145
  Sterimol/B4: 5.91307  Sterimol/L: 19.2067 
 
 Surface and Volume Properties
  Accessible surface: 594.45  Positive charged surface: 276.845  Negative charged surface: 317.605  Volume: 316.75
  Hydrophobic surface: 485.425  Hydrophilic surface: 109.025
 
 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:


MMs00872943
CHEMDIV-ZINC02278573