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ANALYTICONDISCOVERY-ZINC08297837

 MMsINC code: MMs00039999
Type: Neutral
Formula: C25H21N3O3S
SMILES:   s1cccc1C(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)\C=C\c1ccccc1
InChI:   InChI=1/C25H21N3O3S/c29-23(21-7-4-14-32-21)27-20-12-13-28-22(20)24(30)26-19-11-10-17(15-18(19)25(28)31)9-8-16-5-2-1-3-6-16/h1-11,14-15,20,22H,12-13H2,(H,26,30)(H,27,29)/b9-8+/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.527 g/mol  logS: -6.74788  SlogP: 3.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682354  Sterimol/B1: 3.07313  Sterimol/B2: 5.26331  Sterimol/B3: 5.96161
  Sterimol/B4: 6.58566  Sterimol/L: 21.6941 
 
 Surface and Volume Properties
  Accessible surface: 731.246  Positive charged surface: 370.485  Negative charged surface: 360.761  Volume: 408.375
  Hydrophobic surface: 603.539  Hydrophilic surface: 127.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.