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PUBCHEM-ZINC05615616

 MMsINC code: MMs03325355
Type: Neutral
Formula: C28H22N4S2
SMILES:   S(CCSc1c2c(nc3c1cccc3)cc(N)cc2)c1c2c(nc3c1cccc3)cc(N)cc2
InChI:   InChI=1/C28H22N4S2/c29-17-9-11-21-25(15-17)31-23-7-3-1-5-19(23)27(21)33-13-14-34-28-20-6-2-4-8-24(20)32-26-16-18(30)10-12-22(26)28/h1-12,15-16H,13-14,29-30H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.644 g/mol  logS: -9.53422  SlogP: 7.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173773  Sterimol/B1: 2.43341  Sterimol/B2: 3.1169  Sterimol/B3: 4.02354
  Sterimol/B4: 10.505  Sterimol/L: 17.0629 
 
 Surface and Volume Properties
  Accessible surface: 759.848  Positive charged surface: 425.968  Negative charged surface: 317.4  Volume: 449.625
  Hydrophobic surface: 546.113  Hydrophilic surface: 213.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.