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ENAMINE-ZINC04516432

 MMsINC code: MMs01545260
Type: Neutral
Formula: C16H18N4OS3
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(C)c2sccc2)n1CC
InChI:   InChI=1/C16H18N4OS3/c1-3-20-15(13-7-5-9-23-13)18-19-16(20)24-10-14(21)17-11(2)12-6-4-8-22-12/h4-9,11H,3,10H2,1-2H3,(H,17,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=44.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.545 g/mol  logS: -6.2103  SlogP: 4.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245584  Sterimol/B1: 2.40366  Sterimol/B2: 3.32921  Sterimol/B3: 3.42306
  Sterimol/B4: 7.19337  Sterimol/L: 20.3464 
 
 Surface and Volume Properties
  Accessible surface: 636.929  Positive charged surface: 331.551  Negative charged surface: 305.377  Volume: 340.125
  Hydrophobic surface: 490.548  Hydrophilic surface: 146.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.