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OTAVA-ZINC04136697

 MMsINC code: MMs02582785
Type: Neutral
Formula: C24H25N3O2S
SMILES:   S\C(=N/N=C/c1cc(OCC)c(OCc2ccc(cc2)C)cc1)\Nc1ccccc1
InChI:   InChI=1/C24H25N3O2S/c1-3-28-23-15-20(16-25-27-24(30)26-21-7-5-4-6-8-21)13-14-22(23)29-17-19-11-9-18(2)10-12-19/h4-16H,3,17H2,1-2H3,(H2,26,27,30)/b25-16+

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Potential Energy
Epot(MMFF94)=123.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -7.40309  SlogP: 5.97092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210674  Sterimol/B1: 2.4068  Sterimol/B2: 3.38526  Sterimol/B3: 3.84698
  Sterimol/B4: 10.7231  Sterimol/L: 22.9529 
 
 Surface and Volume Properties
  Accessible surface: 778.277  Positive charged surface: 473.486  Negative charged surface: 304.79  Volume: 417.25
  Hydrophobic surface: 640.622  Hydrophilic surface: 137.655
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.