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CHEMSTAR-ZINC04015250

 MMsINC code: MMs01086786
Type: Neutral
Formula: C28H20Cl2N4O4S2
SMILES:   Clc1cc(\N=C\c2ccc([N+](=O)[O-])cc2)c(SCCSc2ccc(Cl)cc2\N=C\c2
ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C28H20Cl2N4O4S2/c29-21-5-11-27(25(15-21)31-17-19-1-7-23(8-2-19)33(35)36)39-13-14-40-28-12-6-22(30)16-26(28)32-18-20-3-9-24(10-4-20)34(37)38/h1-12,15-18H,13-14H2/b31-17+,32-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 611.53 g/mol  logS: -12.1205  SlogP: 9.1954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186564  Sterimol/B1: 2.23789  Sterimol/B2: 4.15689  Sterimol/B3: 8.15603
  Sterimol/B4: 8.66854  Sterimol/L: 25.4157 
 
 Surface and Volume Properties
  Accessible surface: 941.552  Positive charged surface: 373.196  Negative charged surface: 568.356  Volume: 519.25
  Hydrophobic surface: 698.626  Hydrophilic surface: 242.926
 
 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: 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.