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ENAMINE-ZINC06086398

 MMsINC code: MMs01655181
Type: Neutral
Formula: C18H18N2OS3
SMILES:   s1c2c(nc1SCC(=O)NCCSCc1ccccc1)cccc2
InChI:   InChI=1/C18H18N2OS3/c21-17(19-10-11-22-12-14-6-2-1-3-7-14)13-23-18-20-15-8-4-5-9-16(15)24-18/h1-9H,10-13H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=65.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.553 g/mol  logS: -6.62548  SlogP: 4.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171569  Sterimol/B1: 3.61718  Sterimol/B2: 3.61819  Sterimol/B3: 3.89729
  Sterimol/B4: 4.46277  Sterimol/L: 23.9805 
 
 Surface and Volume Properties
  Accessible surface: 677.906  Positive charged surface: 369.06  Negative charged surface: 308.846  Volume: 348.75
  Hydrophobic surface: 518.917  Hydrophilic surface: 158.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.