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PUBCHEM-ZINC02458956

 MMsINC code: MMs02888198
Type: Neutral
Formula: C24H18N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C2c3c(Oc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C24H18N4O4S/c29-23(22-18-6-1-3-8-20(18)32-21-9-4-2-7-19(21)22)27-16-10-12-17(13-11-16)33(30,31)28-24-25-14-5-15-26-24/h1-15,22H,(H,27,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.498 g/mol  logS: -6.77419  SlogP: 4.1537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177756  Sterimol/B1: 2.50471  Sterimol/B2: 3.28417  Sterimol/B3: 6.15419
  Sterimol/B4: 8.93873  Sterimol/L: 16.3145 
 
 Surface and Volume Properties
  Accessible surface: 696.236  Positive charged surface: 395.431  Negative charged surface: 300.805  Volume: 400.625
  Hydrophobic surface: 559.735  Hydrophilic surface: 136.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.