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ENAMINE-ZINC05937708

 MMsINC code: MMs01646714
Type: Neutral
Formula: C13H17N3O2S
SMILES:   s1c2CCCc2c2c1ncnc2NCC(OC)OC
InChI:   InChI=1/C13H17N3O2S/c1-17-10(18-2)6-14-12-11-8-4-3-5-9(8)19-13(11)16-7-15-12/h7,10H,3-6H2,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=78.5587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -3.39999  SlogP: 2.21074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968747  Sterimol/B1: 2.4708  Sterimol/B2: 4.1818  Sterimol/B3: 5.51174
  Sterimol/B4: 7.28756  Sterimol/L: 13.0046 
 
 Surface and Volume Properties
  Accessible surface: 504.413  Positive charged surface: 396.165  Negative charged surface: 102.681  Volume: 260.125
  Hydrophobic surface: 411.973  Hydrophilic surface: 92.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.