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ENAMINE-ZINC03495739

 MMsINC code: MMs01473794
Type: Neutral
Formula: C19H15N5OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N(CCC#N)c1ccccc1)cccc2
InChI:   InChI=1/C19H15N5OS2/c20-11-6-12-23(14-7-2-1-3-8-14)17(25)13-26-18-21-22-19-24(18)15-9-4-5-10-16(15)27-19/h1-5,7-10H,6,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.495 g/mol  logS: -6.67991  SlogP: 3.77088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386702  Sterimol/B1: 2.41055  Sterimol/B2: 3.50825  Sterimol/B3: 3.74174
  Sterimol/B4: 9.29904  Sterimol/L: 17.7736 
 
 Surface and Volume Properties
  Accessible surface: 637.104  Positive charged surface: 301.544  Negative charged surface: 335.56  Volume: 354.5
  Hydrophobic surface: 441.992  Hydrophilic surface: 195.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.