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ENAMINE-ZINC05017359

 MMsINC code: MMs01575164
Type: Neutral
Formula: C15H20N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC2CCCCC2C)[nH]n1
InChI:   InChI=1/C15H20N4OS2/c1-10-5-2-3-6-11(10)16-13(20)9-22-15-17-14(18-19-15)12-7-4-8-21-12/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,16,20)(H,17,18,19)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=45.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.484 g/mol  logS: -5.76021  SlogP: 3.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773169  Sterimol/B1: 2.08267  Sterimol/B2: 4.70579  Sterimol/B3: 5.82749
  Sterimol/B4: 6.80429  Sterimol/L: 16.7737 
 
 Surface and Volume Properties
  Accessible surface: 594.07  Positive charged surface: 358.486  Negative charged surface: 235.584  Volume: 309.75
  Hydrophobic surface: 426.699  Hydrophilic surface: 167.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.