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CHEMBRIDGE-ZINC00784049

 MMsINC code: MMs00644526
Type: Neutral
Formula: C18H18N4OS2
SMILES:   s1c(nnc1SC(C(=O)NC(c1ccccc1)c1ccccc1)C)N
InChI:   InChI=1/C18H18N4OS2/c1-12(24-18-22-21-17(19)25-18)16(23)20-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3,(H2,19,21)(H,20,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=63.2364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -6.70269  SlogP: 3.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912241  Sterimol/B1: 2.81862  Sterimol/B2: 3.41085  Sterimol/B3: 4.9959
  Sterimol/B4: 8.03882  Sterimol/L: 17.3354 
 
 Surface and Volume Properties
  Accessible surface: 632.624  Positive charged surface: 319.18  Negative charged surface: 313.444  Volume: 342.5
  Hydrophobic surface: 435.248  Hydrophilic surface: 197.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.