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ENAMINE-ZINC03260605

 MMsINC code: MMs01336527
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)C1CCC(O)CC1)cccc2
InChI:   InChI=1/C17H19N3O2S/c18-16-15(17-19-12-3-1-2-4-14(12)23-17)13(22)9-20(16)10-5-7-11(21)8-6-10/h1-4,10-11,21H,5-9,18H2/t10-,11-

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Potential Energy
Epot(MMFF94)=71.5729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.33511  SlogP: 2.1118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447283  Sterimol/B1: 3.57327  Sterimol/B2: 3.72592  Sterimol/B3: 4.3804
  Sterimol/B4: 5.17368  Sterimol/L: 17.4007 
 
 Surface and Volume Properties
  Accessible surface: 553.079  Positive charged surface: 354.345  Negative charged surface: 198.734  Volume: 304.375
  Hydrophobic surface: 400.594  Hydrophilic surface: 152.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.