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PUBCHEM-ZINC02051076

 MMsINC code: MMs02866536
Type: Neutral
Formula: C24H14N2S2
SMILES:   s1c2c(nc1-c1c3c(cccc3)c(cc1)-c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C24H14N2S2/c1-2-8-16-15(7-1)17(23-25-19-9-3-5-11-21(19)27-23)13-14-18(16)24-26-20-10-4-6-12-22(20)28-24/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.522 g/mol  logS: -10.0043  SlogP: 7.3932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255245  Sterimol/B1: 2.42553  Sterimol/B2: 3.43522  Sterimol/B3: 3.52148
  Sterimol/B4: 7.27699  Sterimol/L: 20.3373 
 
 Surface and Volume Properties
  Accessible surface: 640.404  Positive charged surface: 297.474  Negative charged surface: 332.549  Volume: 361.375
  Hydrophobic surface: 605.704  Hydrophilic surface: 34.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.