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ENAMINE-ZINC05213052

 MMsINC code: MMs01598931
Type: Neutral
Formula: C18H22N4OS
SMILES:   S(C(C#N)C)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H22N4OS/c1-13(12-19)24-18-21-20-17(14-8-10-16(23-2)11-9-14)22(18)15-6-4-3-5-7-15/h8-11,13,15H,3-7H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -6.41229  SlogP: 4.55858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893176  Sterimol/B1: 2.40762  Sterimol/B2: 2.42597  Sterimol/B3: 4.89827
  Sterimol/B4: 8.65184  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 594.721  Positive charged surface: 386.396  Negative charged surface: 208.326  Volume: 331.375
  Hydrophobic surface: 446.959  Hydrophilic surface: 147.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.