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IFLAB-ZINC04553750

 MMsINC code: MMs02058875
Type: Neutral
Formula: C17H14ClNO3S3
SMILES:   Clc1cc(ccc1)C(=O)NCC(S(=O)(=O)c1sccc1)c1sccc1
InChI:   InChI=1/C17H14ClNO3S3/c18-13-5-1-4-12(10-13)17(20)19-11-15(14-6-2-8-23-14)25(21,22)16-7-3-9-24-16/h1-10,15H,11H2,(H,19,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.954 g/mol  logS: -5.73991  SlogP: 4.5035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495488  Sterimol/B1: 3.77302  Sterimol/B2: 3.9207  Sterimol/B3: 4.44316
  Sterimol/B4: 5.75281  Sterimol/L: 15.9556 
 
 Surface and Volume Properties
  Accessible surface: 603.504  Positive charged surface: 239.185  Negative charged surface: 364.32  Volume: 339.875
  Hydrophobic surface: 523.513  Hydrophilic surface: 79.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.