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ENAMINE-ZINC05017733

 MMsINC code: MMs01575333
Type: Neutral
Formula: C15H20N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCCCC2CC)[nH]n1
InChI:   InChI=1/C15H20N4OS2/c1-2-11-6-3-4-8-19(11)13(20)10-22-15-16-14(17-18-15)12-7-5-9-21-12/h5,7,9,11H,2-4,6,8,10H2,1H3,(H,16,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=74.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.484 g/mol  logS: -5.26444  SlogP: 3.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239627  Sterimol/B1: 2.63375  Sterimol/B2: 3.43962  Sterimol/B3: 3.82542
  Sterimol/B4: 6.35459  Sterimol/L: 17.4323 
 
 Surface and Volume Properties
  Accessible surface: 584.831  Positive charged surface: 363.079  Negative charged surface: 221.752  Volume: 309
  Hydrophobic surface: 428.117  Hydrophilic surface: 156.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.