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IBS-ZINC05324396

 MMsINC code: MMs01939398
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1cc2c(N(Cc3sccc3)C(=O)C2(O)c2c3c([nH]c2C)cccc3)cc1
InChI:   InChI=1/C22H17ClN2O2S/c1-13-20(16-6-2-3-7-18(16)24-13)22(27)17-11-14(23)8-9-19(17)25(21(22)26)12-15-5-4-10-28-15/h2-11,24,27H,12H2,1H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -6.08089  SlogP: 5.55182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192284  Sterimol/B1: 2.33747  Sterimol/B2: 4.1873  Sterimol/B3: 5.19846
  Sterimol/B4: 9.25311  Sterimol/L: 15.676 
 
 Surface and Volume Properties
  Accessible surface: 608.711  Positive charged surface: 297.118  Negative charged surface: 309.597  Volume: 364.125
  Hydrophobic surface: 524.589  Hydrophilic surface: 84.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.