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ENAMINE-ZINC06110764

 MMsINC code: MMs01656450
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1c2N=CN(CC(=O)Nc3c(cccc3C)C(C)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H23N3O2S/c1-11(2)15-8-6-7-12(3)18(15)22-16(24)9-23-10-21-19-17(20(23)25)13(4)14(5)26-19/h6-8,10-11H,9H2,1-5H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=88.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.76842  SlogP: 4.55106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725184  Sterimol/B1: 2.6268  Sterimol/B2: 3.26158  Sterimol/B3: 4.20483
  Sterimol/B4: 7.48864  Sterimol/L: 17.2212 
 
 Surface and Volume Properties
  Accessible surface: 622.115  Positive charged surface: 373.77  Negative charged surface: 248.345  Volume: 357.625
  Hydrophobic surface: 497.52  Hydrophilic surface: 124.595
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.