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IFLAB-ZINC01060694

 MMsINC code: MMs01983071
Type: Ionized
Formula: C18H13ClNO4S-
SMILES:   Clc1cccc(N2C(=O)C(Sc3ccccc3C(=O)[O-])CC2=O)c1C
InChI:   InChI=1/C18H14ClNO4S/c1-10-12(19)6-4-7-13(10)20-16(21)9-15(17(20)22)25-14-8-3-2-5-11(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)/p-1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=69.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.824 g/mol  logS: -5.8394  SlogP: 2.43612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342229  Sterimol/B1: 2.66879  Sterimol/B2: 3.17639  Sterimol/B3: 3.71354
  Sterimol/B4: 6.66703  Sterimol/L: 15.8437 
 
 Surface and Volume Properties
  Accessible surface: 561.051  Positive charged surface: 241.737  Negative charged surface: 319.314  Volume: 321.625
  Hydrophobic surface: 411.675  Hydrophilic surface: 149.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01983070
IFLAB-ZINC01060694