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PEAKDALE-ZINC01502787

 MMsINC code: MMs02612918
Type: Neutral
Formula: C23H19ClN4O3S
SMILES:   Clc1ccc(cc1)-c1nc(ncc1S(=O)(=O)C)-c1ccc(Oc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C23H19ClN4O3S/c1-14-12-15(2)27-23(26-14)31-19-10-6-17(7-11-19)22-25-13-20(32(3,29)30)21(28-22)16-4-8-18(24)9-5-16/h4-13H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.949 g/mol  logS: -8.15765  SlogP: 5.06664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690447  Sterimol/B1: 2.28204  Sterimol/B2: 4.34032  Sterimol/B3: 6.16577
  Sterimol/B4: 7.04699  Sterimol/L: 20.1708 
 
 Surface and Volume Properties
  Accessible surface: 733.79  Positive charged surface: 395.432  Negative charged surface: 331.363  Volume: 410.25
  Hydrophobic surface: 633.794  Hydrophilic surface: 99.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.