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ENAMINE-ZINC04501146

 MMsINC code: MMs01543613
Type: Neutral
Formula: C17H15N5OS2
SMILES:   S1C=C(N2C1=NC(=CC2=O)CSc1nncn1-c1ccccc1C)C
InChI:   InChI=1/C17H15N5OS2/c1-11-5-3-4-6-14(11)21-10-18-20-17(21)25-9-13-7-15(23)22-12(2)8-24-16(22)19-13/h3-8,10H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.473 g/mol  logS: -5.70018  SlogP: 3.35802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922604  Sterimol/B1: 2.48806  Sterimol/B2: 3.97057  Sterimol/B3: 6.08541
  Sterimol/B4: 6.1283  Sterimol/L: 15.9231 
 
 Surface and Volume Properties
  Accessible surface: 600.171  Positive charged surface: 306.941  Negative charged surface: 293.23  Volume: 326.625
  Hydrophobic surface: 425.679  Hydrophilic surface: 174.492
 
 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.