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ENAMINE-ZINC02651463

 MMsINC code: MMs01275702
Type: Neutral
Formula: C19H16N8S2
SMILES:   S1c2c(-n3c1nnc3SCc1nc(nc(n1)N)Nc1ccccc1C)cccc2
InChI:   InChI=1/C19H16N8S2/c1-11-6-2-3-7-12(11)21-17-23-15(22-16(20)24-17)10-28-18-25-26-19-27(18)13-8-4-5-9-14(13)29-19/h2-9H,10H2,1H3,(H3,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=37.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.525 g/mol  logS: -7.90037  SlogP: 4.10982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709527  Sterimol/B1: 2.15757  Sterimol/B2: 3.11748  Sterimol/B3: 5.36828
  Sterimol/B4: 7.7556  Sterimol/L: 19.6335 
 
 Surface and Volume Properties
  Accessible surface: 677.376  Positive charged surface: 364.753  Negative charged surface: 312.623  Volume: 368.5
  Hydrophobic surface: 444.734  Hydrophilic surface: 232.642
 
 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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Ions/Tautomers related molecules: no related molecules available.