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ENAMINE-ZINC03295931

 MMsINC code: MMs01355842
Type: Neutral
Formula: C15H19N3O2S2
SMILES:   s1ccc(C)c1C1NC(=S)NC(=C)C1C(=O)N1CCOCC1
InChI:   InChI=1/C15H19N3O2S2/c1-9-3-8-22-13(9)12-11(10(2)16-15(21)17-12)14(19)18-4-6-20-7-5-18/h3,8,11-12H,2,4-7H2,1H3,(H2,16,17,21)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=65.4694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.468 g/mol  logS: -3.38117  SlogP: 1.65952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20464  Sterimol/B1: 2.43805  Sterimol/B2: 4.60765  Sterimol/B3: 4.87216
  Sterimol/B4: 8.60004  Sterimol/L: 13.7558 
 
 Surface and Volume Properties
  Accessible surface: 527.487  Positive charged surface: 309.907  Negative charged surface: 217.581  Volume: 307.125
  Hydrophobic surface: 358.41  Hydrophilic surface: 169.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.