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IBS-ZINC02249515

 MMsINC code: MMs01814981
Type: Neutral
Formula: C21H18ClNO3S2
SMILES:   Clc1ccccc1C1SCCN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C21H18ClNO3S2/c22-20-9-5-4-8-19(20)21-23(14-15-27-21)28(24,25)18-12-10-17(11-13-18)26-16-6-2-1-3-7-16/h1-13,21H,14-15H2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=77.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.964 g/mol  logS: -6.60479  SlogP: 5.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939783  Sterimol/B1: 3.65641  Sterimol/B2: 4.28307  Sterimol/B3: 4.34462
  Sterimol/B4: 6.44998  Sterimol/L: 16.4512 
 
 Surface and Volume Properties
  Accessible surface: 605.07  Positive charged surface: 300.097  Negative charged surface: 304.973  Volume: 373.25
  Hydrophobic surface: 514.747  Hydrophilic surface: 90.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.