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MAYBRIDGE-ZINC01034477

 MMsINC code: MMs02150849
Type: Neutral
Formula: C14H18N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NC1CCCCNC1=O)C)C
InChI:   InChI=1/C14H18N4O2S/c1-8-9-7-11(21-14(9)18(2)17-8)13(20)16-10-5-3-4-6-15-12(10)19/h7,10H,3-6H2,1-2H3,(H,15,19)(H,16,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=94.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -3.51902  SlogP: 1.70092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791237  Sterimol/B1: 2.48672  Sterimol/B2: 3.71299  Sterimol/B3: 4.1275
  Sterimol/B4: 6.86123  Sterimol/L: 14.1861 
 
 Surface and Volume Properties
  Accessible surface: 528.683  Positive charged surface: 342.604  Negative charged surface: 180.669  Volume: 278.75
  Hydrophobic surface: 413.344  Hydrophilic surface: 115.339
 
 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.