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ENAMINE-ZINC03371552

 MMsINC code: MMs01402160
Type: Neutral
Formula: C22H18ClN3O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N(C)C)C(=O)Nc1ccccc1-c1sc2c(n1)cccc2
InChI:   InChI=1/C22H18ClN3O3S2/c1-26(2)31(28,29)20-13-14(11-12-16(20)23)21(27)24-17-8-4-3-7-15(17)22-25-18-9-5-6-10-19(18)30-22/h3-13H,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=113.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.989 g/mol  logS: -7.37349  SlogP: 5.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267007  Sterimol/B1: 2.81029  Sterimol/B2: 4.33932  Sterimol/B3: 5.00905
  Sterimol/B4: 8.58263  Sterimol/L: 18.2535 
 
 Surface and Volume Properties
  Accessible surface: 691.269  Positive charged surface: 381.864  Negative charged surface: 309.405  Volume: 400.875
  Hydrophobic surface: 579.302  Hydrophilic surface: 111.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.