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ENAMINE-ZINC05017501

 MMsINC code: MMs01575242
Type: Neutral
Formula: C17H22N4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)NCCC=2CCCCC=2)C)[nH]n1
InChI:   InChI=1/C17H22N4OS2/c1-12(16(22)18-10-9-13-6-3-2-4-7-13)24-17-19-15(20-21-17)14-8-5-11-23-14/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,18,22)(H,19,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=51.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.522 g/mol  logS: -6.38186  SlogP: 4.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354137  Sterimol/B1: 2.33227  Sterimol/B2: 4.75937  Sterimol/B3: 5.31422
  Sterimol/B4: 5.6716  Sterimol/L: 20.781 
 
 Surface and Volume Properties
  Accessible surface: 649.749  Positive charged surface: 403.754  Negative charged surface: 245.995  Volume: 340.125
  Hydrophobic surface: 465.266  Hydrophilic surface: 184.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.