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ENAMINE-ZINC03444448

 MMsINC code: MMs01446360
Type: Neutral
Formula: C18H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SC(C(=O)Nc1ccccc1C)C)cccc2
InChI:   InChI=1/C18H16N4OS2/c1-11-7-3-4-8-13(11)19-16(23)12(2)24-17-20-21-18-22(17)14-9-5-6-10-15(14)25-18/h3-10,12H,1-2H3,(H,19,23)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -7.01429  SlogP: 4.15962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520009  Sterimol/B1: 2.35597  Sterimol/B2: 3.78906  Sterimol/B3: 5.71315
  Sterimol/B4: 6.144  Sterimol/L: 17.913 
 
 Surface and Volume Properties
  Accessible surface: 600.196  Positive charged surface: 293.61  Negative charged surface: 306.585  Volume: 332.125
  Hydrophobic surface: 474.172  Hydrophilic surface: 126.024
 
 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.