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IFLAB-ZINC04315830

 MMsINC code: MMs02039787
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1cc2c(ncc(S(=O)(=O)c3ccc(cc3)C)c2N2CCN(CC2)C)cc1
InChI:   InChI=1/C21H22ClN3O2S/c1-15-3-6-17(7-4-15)28(26,27)20-14-23-19-8-5-16(22)13-18(19)21(20)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -5.12032  SlogP: 3.78122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217741  Sterimol/B1: 2.75824  Sterimol/B2: 4.61787  Sterimol/B3: 6.50461
  Sterimol/B4: 7.52609  Sterimol/L: 14.8498 
 
 Surface and Volume Properties
  Accessible surface: 601.524  Positive charged surface: 355.541  Negative charged surface: 242.825  Volume: 372.875
  Hydrophobic surface: 518.169  Hydrophilic surface: 83.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02039788
IFLAB-ZINC04315830