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ENAMINE-ZINC06053418

 MMsINC code: MMs01652213
Type: Neutral
Formula: C24H22N2O3S
SMILES:   s1cccc1\C=C/1\CCCc2c\1nc1c(cccc1)c2C(OCC(=O)NCC=C)=O
InChI:   InChI=1/C24H22N2O3S/c1-2-12-25-21(27)15-29-24(28)22-18-9-3-4-11-20(18)26-23-16(7-5-10-19(22)23)14-17-8-6-13-30-17/h2-4,6,8-9,11,13-14H,1,5,7,10,12,15H2,(H,25,27)/b16-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -5.82142  SlogP: 4.63217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425424  Sterimol/B1: 2.78592  Sterimol/B2: 4.83333  Sterimol/B3: 5.14445
  Sterimol/B4: 6.99313  Sterimol/L: 20.511 
 
 Surface and Volume Properties
  Accessible surface: 687.283  Positive charged surface: 402.25  Negative charged surface: 280.45  Volume: 395.125
  Hydrophobic surface: 535.936  Hydrophilic surface: 151.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.