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ENAMINE-ZINC04516554

 MMsINC code: MMs01545295
Type: Neutral
Formula: C18H26N4OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)N2C(CCCC2C)C)C)n1CC
InChI:   InChI=1/C18H26N4OS2/c1-5-21-16(15-10-7-11-24-15)19-20-18(21)25-14(4)17(23)22-12(2)8-6-9-13(22)3/h7,10-14H,5-6,8-9H2,1-4H3/t12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=86.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.565 g/mol  logS: -5.93831  SlogP: 4.563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047946  Sterimol/B1: 2.43477  Sterimol/B2: 3.2753  Sterimol/B3: 4.18868
  Sterimol/B4: 7.11744  Sterimol/L: 18.4545 
 
 Surface and Volume Properties
  Accessible surface: 626.638  Positive charged surface: 385.157  Negative charged surface: 241.48  Volume: 361.75
  Hydrophobic surface: 485.233  Hydrophilic surface: 141.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.