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ENAMINE-ZINC03183311

 MMsINC code: MMs01298473
Type: Neutral
Formula: C18H20N2O2S2
SMILES:   s1c2c3c(sc2cc1C(=O)NCCCN1CCOCC1)cccc3
InChI:   InChI=1/C18H20N2O2S2/c21-18(19-6-3-7-20-8-10-22-11-9-20)16-12-15-17(24-16)13-4-1-2-5-14(13)23-15/h1-2,4-5,12H,3,6-11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=59.8842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -5.04473  SlogP: 3.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156852  Sterimol/B1: 2.54621  Sterimol/B2: 2.85086  Sterimol/B3: 3.51649
  Sterimol/B4: 7.31882  Sterimol/L: 20.4467 
 
 Surface and Volume Properties
  Accessible surface: 629.914  Positive charged surface: 397.483  Negative charged surface: 232.431  Volume: 331.5
  Hydrophobic surface: 567.049  Hydrophilic surface: 62.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01298474
ENAMINE-ZINC03183311