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PUBCHEM-ZINC05615625

 MMsINC code: MMs03325360
Type: Neutral
Formula: C30H26N4S2
SMILES:   S(CCCCSc1c2c(nc3c1cccc3)cc(N)cc2)c1c2c(nc3c1cccc3)cc(N)cc2
InChI:   InChI=1/C30H26N4S2/c31-19-11-13-23-27(17-19)33-25-9-3-1-7-21(25)29(23)35-15-5-6-16-36-30-22-8-2-4-10-26(22)34-28-18-20(32)12-14-24(28)30/h1-4,7-14,17-18H,5-6,15-16,31-32H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.698 g/mol  logS: -9.93776  SlogP: 7.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184366  Sterimol/B1: 2.43373  Sterimol/B2: 3.31953  Sterimol/B3: 4.29815
  Sterimol/B4: 10.505  Sterimol/L: 19.2566 
 
 Surface and Volume Properties
  Accessible surface: 822.349  Positive charged surface: 480.361  Negative charged surface: 325.509  Volume: 483.375
  Hydrophobic surface: 608.379  Hydrophilic surface: 213.97
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.