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PUBCHEM-ZINC06762900

 MMsINC code: MMs03856324
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2c(nc1C(N1CCCCC1C(O)=O)c1ccc(SC)cc1)cccc2
InChI:   InChI=1/C21H22N2O2S2/c1-26-15-11-9-14(10-12-15)19(23-13-5-4-7-17(23)21(24)25)20-22-16-6-2-3-8-18(16)27-20/h2-3,6,8-12,17,19H,4-5,7,13H2,1H3,(H,24,25)/t17-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=145.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -5.31255  SlogP: 5.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266032  Sterimol/B1: 2.31663  Sterimol/B2: 4.08496  Sterimol/B3: 5.43025
  Sterimol/B4: 10.1838  Sterimol/L: 14.6776 
 
 Surface and Volume Properties
  Accessible surface: 625.757  Positive charged surface: 357.916  Negative charged surface: 267.841  Volume: 365.375
  Hydrophobic surface: 487.77  Hydrophilic surface: 137.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.