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ENAMINE-ZINC03565562

 MMsINC code: MMs01511161
Type: Neutral
Formula: C14H16N4O2S2
SMILES:   s1c(nnc1SCC)NC(=O)CCNC(=O)c1ccccc1
InChI:   InChI=1/C14H16N4O2S2/c1-2-21-14-18-17-13(22-14)16-11(19)8-9-15-12(20)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,20)(H,16,17,19)

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Potential Energy
Epot(MMFF94)=41.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.44 g/mol  logS: -5.29792  SlogP: 2.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00493089  Sterimol/B1: 2.3755  Sterimol/B2: 2.37724  Sterimol/B3: 3.28409
  Sterimol/B4: 5.33568  Sterimol/L: 21.8093 
 
 Surface and Volume Properties
  Accessible surface: 600.03  Positive charged surface: 332.349  Negative charged surface: 267.681  Volume: 304.25
  Hydrophobic surface: 402.451  Hydrophilic surface: 197.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.