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IFLAB-ZINC05145789

 MMsINC code: MMs02071878
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NC(OC)=O
InChI:   InChI=1/C18H17ClN2O4S/c1-25-18(24)21-16(23)14-11-7-3-5-9-13(11)26-17(14)20-15(22)10-6-2-4-8-12(10)19/h2,4,6,8H,3,5,7,9H2,1H3,(H,20,22)(H,21,23,24)

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Potential Energy
Epot(MMFF94)=71.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -5.75324  SlogP: 4.02874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348578  Sterimol/B1: 2.12693  Sterimol/B2: 2.36388  Sterimol/B3: 4.12196
  Sterimol/B4: 11.7606  Sterimol/L: 16.1578 
 
 Surface and Volume Properties
  Accessible surface: 625.018  Positive charged surface: 373.183  Negative charged surface: 251.835  Volume: 338.375
  Hydrophobic surface: 518.521  Hydrophilic surface: 106.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.