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ANALYTICONDISCOVERY-ZINC04235901

 MMsINC code: MMs00031648
Type: Neutral
Formula: C24H21N3O4S
SMILES:   s1cccc1C(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C24H21N3O4S/c1-31-17-7-4-15(5-8-17)16-6-9-19-18(13-16)23(29)27-11-10-26(14-20(27)22(28)25-19)24(30)21-3-2-12-32-21/h2-9,12-13,20H,10-11,14H2,1H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -6.0427  SlogP: 3.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124325  Sterimol/B1: 2.2458  Sterimol/B2: 5.04907  Sterimol/B3: 5.35679
  Sterimol/B4: 7.6956  Sterimol/L: 19.0102 
 
 Surface and Volume Properties
  Accessible surface: 689.649  Positive charged surface: 392.474  Negative charged surface: 287.397  Volume: 399.25
  Hydrophobic surface: 556.501  Hydrophilic surface: 133.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.