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CHEMDIV-ZINC04652874

 MMsINC code: MMs00939717
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCc2sccc2)cc1
InChI:   InChI=1/C16H13ClN2O3S/c17-9-3-4-13-11(6-9)12(15(19-13)16(21)22)7-14(20)18-8-10-2-1-5-23-10/h1-6,19H,7-8H2,(H,18,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=31.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -4.31356  SlogP: 3.70627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384908  Sterimol/B1: 2.97178  Sterimol/B2: 3.41685  Sterimol/B3: 5.48789
  Sterimol/B4: 7.29625  Sterimol/L: 16.4205 
 
 Surface and Volume Properties
  Accessible surface: 579.743  Positive charged surface: 273.275  Negative charged surface: 302.805  Volume: 299
  Hydrophobic surface: 423.331  Hydrophilic surface: 156.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00939718
CHEMDIV-ZINC04652874