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ENAMINE-ZINC05034947

 MMsINC code: MMs01577975
Type: Neutral
Formula: C15H18N2OS2
SMILES:   s1c2c(nc1SC(C(=O)NC1CCCC1)C)cccc2
InChI:   InChI=1/C15H18N2OS2/c1-10(14(18)16-11-6-2-3-7-11)19-15-17-12-8-4-5-9-13(12)20-15/h4-5,8-11H,2-3,6-7H2,1H3,(H,16,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=59.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.454 g/mol  logS: -5.14883  SlogP: 3.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442686  Sterimol/B1: 2.31492  Sterimol/B2: 3.85646  Sterimol/B3: 4.31247
  Sterimol/B4: 5.16194  Sterimol/L: 17.9162 
 
 Surface and Volume Properties
  Accessible surface: 545.675  Positive charged surface: 317.489  Negative charged surface: 228.187  Volume: 287.125
  Hydrophobic surface: 427.105  Hydrophilic surface: 118.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.