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OTAVA-ZINC01910377

 MMsINC code: MMs02565860
Type: Neutral
Formula: C23H20ClN3OS
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2ncnc3sc4CCCCc4c23)cc1
InChI:   InChI=1/C23H20ClN3OS/c24-16-7-5-15(6-8-16)13-28-18-11-9-17(10-12-18)27-22-21-19-3-1-2-4-20(19)29-23(21)26-14-25-22/h5-12,14H,1-4,13H2,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=100.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.952 g/mol  logS: -8.12563  SlogP: 6.81244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263406  Sterimol/B1: 2.29134  Sterimol/B2: 3.72241  Sterimol/B3: 4.34862
  Sterimol/B4: 6.60317  Sterimol/L: 21.8039 
 
 Surface and Volume Properties
  Accessible surface: 689.093  Positive charged surface: 389.784  Negative charged surface: 294.145  Volume: 385.375
  Hydrophobic surface: 611.575  Hydrophilic surface: 77.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.