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IFLAB-ZINC04519582

 MMsINC code: MMs02058699
Type: Neutral
Formula: C17H19ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCC)c2sccc2)cc1
InChI:   InChI=1/C17H19ClN2O4S2/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/h3-8,10,15H,2,9,11H2,1H3,(H,19,21)(H,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.934 g/mol  logS: -4.70855  SlogP: 2.6544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367509  Sterimol/B1: 3.72589  Sterimol/B2: 3.92615  Sterimol/B3: 4.50315
  Sterimol/B4: 6.16056  Sterimol/L: 20.029 
 
 Surface and Volume Properties
  Accessible surface: 645.402  Positive charged surface: 332.106  Negative charged surface: 313.297  Volume: 355.25
  Hydrophobic surface: 489.663  Hydrophilic surface: 155.739
 
 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.