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IFLAB-ZINC04519585

 MMsINC code: MMs02058702
Type: Neutral
Formula: C17H17ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCC=C)c2sccc2)cc1
InChI:   InChI=1/C17H17ClN2O4S2/c1-2-9-19-16(21)17(22)20-11-15(14-4-3-10-25-14)26(23,24)13-7-5-12(18)6-8-13/h2-8,10,15H,1,9,11H2,(H,19,21)(H,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=68.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.918 g/mol  logS: -4.6758  SlogP: 2.4304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431623  Sterimol/B1: 3.25959  Sterimol/B2: 4.31942  Sterimol/B3: 4.80125
  Sterimol/B4: 6.08057  Sterimol/L: 19.6002 
 
 Surface and Volume Properties
  Accessible surface: 645.683  Positive charged surface: 308.713  Negative charged surface: 336.97  Volume: 349
  Hydrophobic surface: 446.38  Hydrophilic surface: 199.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.