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CHEMBRIDGE-ZINC00470399

 MMsINC code: MMs00626612
Type: Neutral
Formula: C16H20N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC1CCCCC1C)cccc2
InChI:   InChI=1/C16H20N2OS2/c1-11-6-2-3-7-12(11)17-15(19)10-20-16-18-13-8-4-5-9-14(13)21-16/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,17,19)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=42.0703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.481 g/mol  logS: -5.53861  SlogP: 4.0833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340764  Sterimol/B1: 2.36767  Sterimol/B2: 2.51458  Sterimol/B3: 4.22326
  Sterimol/B4: 6.07683  Sterimol/L: 18.9354 
 
 Surface and Volume Properties
  Accessible surface: 570.663  Positive charged surface: 349.001  Negative charged surface: 221.662  Volume: 302.75
  Hydrophobic surface: 441.919  Hydrophilic surface: 128.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.