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MAYBRIDGE-ZINC04333658

 MMsINC code: MMs02167520
Type: Tautomer
Formula: C15H11N5S3
SMILES:   S1c2c(ncnc2Sc2[nH]c3c(n2)cccc3)N(CC=C)C1=S
InChI:   InChI=1/C15H11N5S3/c1-2-7-20-12-11(22-15(20)21)13(17-8-16-12)23-14-18-9-5-3-4-6-10(9)19-14/h2-6,8H,1,7H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.486 g/mol  logS: -7.47168  SlogP: 3.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01789  Sterimol/B1: 2.44023  Sterimol/B2: 3.14621  Sterimol/B3: 3.73864
  Sterimol/B4: 5.78785  Sterimol/L: 17.9627 
 
 Surface and Volume Properties
  Accessible surface: 567.172  Positive charged surface: 291.173  Negative charged surface: 275.999  Volume: 305
  Hydrophobic surface: 306.51  Hydrophilic surface: 260.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02167519
MAYBRIDGE-ZINC04333658