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OTAVA-ZINC05550631

 MMsINC code: MMs02600286
Type: Neutral
Formula: C19H21N3O3S
SMILES:   s1c2N=CN(C(C(=O)Nc3ccccc3OCC)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H21N3O3S/c1-5-25-15-9-7-6-8-14(15)21-17(23)12(3)22-10-20-18-16(19(22)24)11(2)13(4)26-18/h6-10,12H,5H2,1-4H3,(H,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=88.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -5.12184  SlogP: 3.90644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052132  Sterimol/B1: 2.38092  Sterimol/B2: 3.57271  Sterimol/B3: 4.57617
  Sterimol/B4: 8.05311  Sterimol/L: 18.7713 
 
 Surface and Volume Properties
  Accessible surface: 641.299  Positive charged surface: 382.949  Negative charged surface: 258.35  Volume: 346.25
  Hydrophobic surface: 516.913  Hydrophilic surface: 124.386
 
 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.