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OTAVA-ZINC05486099

 MMsINC code: MMs02598480
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2N=CN(C(C(=O)Nc3ccccc3OC)C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C23H21N3O3S/c1-14(21(27)25-17-11-7-8-12-18(17)29-3)26-13-24-22-20(23(26)28)19(15(2)30-22)16-9-5-4-6-10-16/h4-14H,1-3H3,(H,25,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=110.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.06054  SlogP: 4.87492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107236  Sterimol/B1: 2.95037  Sterimol/B2: 4.01199  Sterimol/B3: 6.15548
  Sterimol/B4: 7.35169  Sterimol/L: 16.9559 
 
 Surface and Volume Properties
  Accessible surface: 684.929  Positive charged surface: 412.56  Negative charged surface: 272.369  Volume: 387.375
  Hydrophobic surface: 585.154  Hydrophilic surface: 99.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.