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ENAMINE-ZINC03267848

 MMsINC code: MMs01340540
Type: Neutral
Formula: C15H21N3OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(CC)CC
InChI:   InChI=1/C15H21N3OS/c1-3-18(4-2)9-12-16-14(19)13-10-7-5-6-8-11(10)20-15(13)17-12/h3-9H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=45.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -3.79758  SlogP: 2.74204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700483  Sterimol/B1: 2.14959  Sterimol/B2: 2.68386  Sterimol/B3: 4.74334
  Sterimol/B4: 6.91463  Sterimol/L: 15.2344 
 
 Surface and Volume Properties
  Accessible surface: 526.74  Positive charged surface: 377.588  Negative charged surface: 149.152  Volume: 283.5
  Hydrophobic surface: 410.833  Hydrophilic surface: 115.907
 
 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


MMs01340541
ENAMINE-ZINC03267848