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ENAMINE-ZINC04516546

 MMsINC code: MMs01545291
Type: Neutral
Formula: C14H18N4OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)NC2CC2)C)n1CC
InChI:   InChI=1/C14H18N4OS2/c1-3-18-12(11-5-4-8-20-11)16-17-14(18)21-9(2)13(19)15-10-6-7-10/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.457 g/mol  logS: -5.18811  SlogP: 3.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402321  Sterimol/B1: 2.47105  Sterimol/B2: 3.24727  Sterimol/B3: 3.86538
  Sterimol/B4: 6.99183  Sterimol/L: 18.4576 
 
 Surface and Volume Properties
  Accessible surface: 569.242  Positive charged surface: 327.455  Negative charged surface: 241.786  Volume: 299.25
  Hydrophobic surface: 388.455  Hydrophilic surface: 180.787
 
 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.