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ENAMINE-ZINC06110715

 MMsINC code: MMs01656438
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1c2N=CN(CC(=O)Nc3c(cccc3C)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H19N3O2S/c1-10-6-5-7-11(2)16(10)20-14(22)8-21-9-19-17-15(18(21)23)12(3)13(4)24-17/h5-7,9H,8H2,1-4H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=84.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -4.73798  SlogP: 3.73608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632135  Sterimol/B1: 2.69984  Sterimol/B2: 3.11646  Sterimol/B3: 4.52431
  Sterimol/B4: 6.76522  Sterimol/L: 16.9311 
 
 Surface and Volume Properties
  Accessible surface: 573.266  Positive charged surface: 339.492  Negative charged surface: 233.774  Volume: 322.375
  Hydrophobic surface: 486.766  Hydrophilic surface: 86.5
 
 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.