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CHEMSTAR-ZINC04046228

 MMsINC code: MMs01089635
Type: Neutral
Formula: C18H23N3S
SMILES:   S=C(Nc1ccc(cc1)C)N\N=C/1\CC(CC=C\1C)C(C)=C
InChI:   InChI=1/C18H23N3S/c1-12(2)15-8-7-14(4)17(11-15)20-21-18(22)19-16-9-5-13(3)6-10-16/h5-7,9-10,15H,1,8,11H2,2-4H3,(H2,19,21,22)/b20-17-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=113.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.469 g/mol  logS: -5.43413  SlogP: 4.56982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338373  Sterimol/B1: 3.13565  Sterimol/B2: 3.70098  Sterimol/B3: 3.91882
  Sterimol/B4: 6.1412  Sterimol/L: 17.5537 
 
 Surface and Volume Properties
  Accessible surface: 599.385  Positive charged surface: 350.753  Negative charged surface: 248.632  Volume: 322
  Hydrophobic surface: 460.014  Hydrophilic surface: 139.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.