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NCID-ZINC05499052

 MMsINC code: MMs02468373
Type: Neutral
Formula: C18H13N7OS2
SMILES:   S1c2c(NC(C)=C1c1nc(nc(c1)C(=O)Nc1sccn1)NC#N)cccc2
InChI:   InChI=1/C18H13N7OS2/c1-10-15(28-14-5-3-2-4-11(14)22-10)12-8-13(24-17(23-12)21-9-19)16(26)25-18-20-6-7-27-18/h2-8,22H,1H3,(H,20,25,26)(H,21,23,24)

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Potential Energy
Epot(MMFF94)=54.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.482 g/mol  logS: -5.64964  SlogP: 3.98468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362893  Sterimol/B1: 2.3632  Sterimol/B2: 4.19096  Sterimol/B3: 4.97799
  Sterimol/B4: 7.77285  Sterimol/L: 18.8341 
 
 Surface and Volume Properties
  Accessible surface: 643.024  Positive charged surface: 353.691  Negative charged surface: 289.332  Volume: 348.5
  Hydrophobic surface: 388.853  Hydrophilic surface: 254.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.