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PUBCHEM-ZINC06975057

 MMsINC code: MMs03908813
Type: Neutral
Formula: C24H20N4O4S2
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)C=1S\C(=C/c2ccc(O)cc
2)\C(=O)N=1
InChI:   InChI=1/C24H20N4O4S2/c29-17-5-1-15(2-6-17)13-19-21(31)25-23(33-19)27-9-11-28(12-10-27)24-26-22(32)20(34-24)14-16-3-7-18(30)8-4-16/h1-8,13-14,29-30H,9-12H2/b19-13-,20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.58 g/mol  logS: -5.99328  SlogP: 3.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162762  Sterimol/B1: 2.50562  Sterimol/B2: 4.03798  Sterimol/B3: 4.6042
  Sterimol/B4: 6.5292  Sterimol/L: 24.2679 
 
 Surface and Volume Properties
  Accessible surface: 768.652  Positive charged surface: 455.626  Negative charged surface: 313.027  Volume: 429
  Hydrophobic surface: 463.626  Hydrophilic surface: 305.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.