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ENAMINE-ZINC05017490

 MMsINC code: MMs01575236
Type: Neutral
Formula: C15H20N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC2CCC(CC2)C)[nH]n1
InChI:   InChI=1/C15H20N4OS2/c1-10-4-6-11(7-5-10)16-13(20)9-22-15-17-14(18-19-15)12-3-2-8-21-12/h2-3,8,10-11H,4-7,9H2,1H3,(H,16,20)(H,17,18,19)/t10-,11+

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Potential Energy
Epot(MMFF94)=45.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.484 g/mol  logS: -6.07366  SlogP: 3.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501883  Sterimol/B1: 2.81915  Sterimol/B2: 2.87149  Sterimol/B3: 5.02094
  Sterimol/B4: 7.6618  Sterimol/L: 16.7606 
 
 Surface and Volume Properties
  Accessible surface: 599.817  Positive charged surface: 363.861  Negative charged surface: 235.955  Volume: 309.5
  Hydrophobic surface: 425.56  Hydrophilic surface: 174.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.