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ANALYTICONDISCOVERY-ZINC03839234

 MMsINC code: MMs00026458
Type: Neutral
Formula: C24H21N3O4S
SMILES:   s1cccc1C(=O)NC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1ccc(cc1)CO
InChI:   InChI=1/C24H21N3O4S/c28-13-14-3-5-15(6-4-14)16-7-8-19-18(10-16)24(31)27-12-17(11-20(27)22(29)26-19)25-23(30)21-2-1-9-32-21/h1-10,17,20,28H,11-13H2,(H,25,30)(H,26,29)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -6.0711  SlogP: 3.139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167453  Sterimol/B1: 2.62515  Sterimol/B2: 3.32093  Sterimol/B3: 3.58747
  Sterimol/B4: 7.711  Sterimol/L: 22.9298 
 
 Surface and Volume Properties
  Accessible surface: 709.359  Positive charged surface: 381.58  Negative charged surface: 316.94  Volume: 400.875
  Hydrophobic surface: 512.591  Hydrophilic surface: 196.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.