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ENAMINE-ZINC03597703

 MMsINC code: MMs01520251
Type: Neutral
Formula: C15H22N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(CCC)C)n1CC
InChI:   InChI=1/C15H22N4OS2/c1-4-7-11(3)16-13(20)10-22-15-18-17-14(19(15)5-2)12-8-6-9-21-12/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,16,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=36.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.5 g/mol  logS: -5.67993  SlogP: 3.6898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031766  Sterimol/B1: 2.23868  Sterimol/B2: 2.66915  Sterimol/B3: 4.39117
  Sterimol/B4: 7.07817  Sterimol/L: 19.4927 
 
 Surface and Volume Properties
  Accessible surface: 613.962  Positive charged surface: 378.194  Negative charged surface: 235.768  Volume: 324.75
  Hydrophobic surface: 446.858  Hydrophilic surface: 167.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.