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IFLAB-ZINC04838227

 MMsINC code: MMs02064452
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)NCC(O)c1ccccc1
InChI:   InChI=1/C20H23ClN2O4S/c21-17-10-9-16(13-19(17)28(26,27)23-11-5-2-6-12-23)20(25)22-14-18(24)15-7-3-1-4-8-15/h1,3-4,7-10,13,18,24H,2,5-6,11-12,14H2,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.49837  SlogP: 3.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365634  Sterimol/B1: 3.54562  Sterimol/B2: 3.77159  Sterimol/B3: 4.1361
  Sterimol/B4: 6.01864  Sterimol/L: 20.6675 
 
 Surface and Volume Properties
  Accessible surface: 668.063  Positive charged surface: 376.315  Negative charged surface: 291.748  Volume: 373.125
  Hydrophobic surface: 535.199  Hydrophilic surface: 132.864
 
 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.