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ENAMINE-ZINC03257365

 MMsINC code: MMs01334353
Type: Neutral
Formula: C21H17ClF2N2O3S
SMILES:   Clc1ccccc1-c1csc(NC(=O)CNc2cc(F)cc(F)c2)c1C(OCC)=O
InChI:   InChI=1/C21H17ClF2N2O3S/c1-2-29-21(28)19-16(15-5-3-4-6-17(15)22)11-30-20(19)26-18(27)10-25-14-8-12(23)7-13(24)9-14/h3-9,11,25H,2,10H2,1H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=108.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.893 g/mol  logS: -7.60235  SlogP: 5.574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282622  Sterimol/B1: 2.4586  Sterimol/B2: 3.30142  Sterimol/B3: 4.30598
  Sterimol/B4: 9.16091  Sterimol/L: 20.1257 
 
 Surface and Volume Properties
  Accessible surface: 684.254  Positive charged surface: 342.457  Negative charged surface: 341.797  Volume: 381.875
  Hydrophobic surface: 580.84  Hydrophilic surface: 103.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.