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PUBCHEM-ZINC02773573

 MMsINC code: MMs02921883
Type: Neutral
Formula: C24H20N4O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C24H20N4O3S/c29-23(22(18-8-3-1-4-9-18)19-10-5-2-6-11-19)27-20-12-14-21(15-13-20)32(30,31)28-24-25-16-7-17-26-24/h1-17,22H,(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)=77.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.515 g/mol  logS: -6.22524  SlogP: 4.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900118  Sterimol/B1: 2.40819  Sterimol/B2: 3.84935  Sterimol/B3: 4.80055
  Sterimol/B4: 9.18178  Sterimol/L: 16.7182 
 
 Surface and Volume Properties
  Accessible surface: 702.229  Positive charged surface: 401.713  Negative charged surface: 300.516  Volume: 401.5
  Hydrophobic surface: 562.085  Hydrophilic surface: 140.144
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.