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ENAMINE-ZINC01177234

 MMsINC code: MMs01238851
Type: Neutral
Formula: C19H18N4OS2
SMILES:   s1c2N=C(SCc3[nH]c4c(n3)cccc4)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C19H18N4OS2/c1-3-9-23-18(24)13-10-12(4-2)26-17(13)22-19(23)25-11-16-20-14-7-5-6-8-15(14)21-16/h3,5-8,10H,1,4,9,11H2,2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=29.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -6.12912  SlogP: 5.01587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516954  Sterimol/B1: 2.46865  Sterimol/B2: 3.01775  Sterimol/B3: 4.82987
  Sterimol/B4: 9.28154  Sterimol/L: 19.3069 
 
 Surface and Volume Properties
  Accessible surface: 650.115  Positive charged surface: 380.569  Negative charged surface: 269.545  Volume: 353.25
  Hydrophobic surface: 462.766  Hydrophilic surface: 187.349
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.