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IBS-ZINC05555681

 MMsINC code: MMs01955491
Type: Neutral
Formula: C23H21N3O2S
SMILES:   S(CC(=O)c1ccccc1OCC)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C23H21N3O2S/c1-3-28-21-12-8-7-11-18(21)20(27)15-29-22-13-16(2)25-23-19(14-24-26(22)23)17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=138.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.16046  SlogP: 5.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131633  Sterimol/B1: 1.969  Sterimol/B2: 2.92373  Sterimol/B3: 3.18077
  Sterimol/B4: 8.57256  Sterimol/L: 20.8372 
 
 Surface and Volume Properties
  Accessible surface: 709.884  Positive charged surface: 421.898  Negative charged surface: 287.986  Volume: 389.125
  Hydrophobic surface: 594.772  Hydrophilic surface: 115.112
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.