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IFLAB-ZINC03015370

 MMsINC code: MMs02004744
Type: Neutral
Formula: C22H23N3O3S
SMILES:   s1cccc1CNC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2
InChI:   InChI=1/C22H23N3O3S/c26-20(24-10-4-1-5-11-24)15-25-14-18(17-8-2-3-9-19(17)25)21(27)22(28)23-13-16-7-6-12-29-16/h2-3,6-9,12,14H,1,4-5,10-11,13,15H2,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.44157  SlogP: 3.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460726  Sterimol/B1: 2.48611  Sterimol/B2: 3.53598  Sterimol/B3: 3.87831
  Sterimol/B4: 10.3577  Sterimol/L: 19.6045 
 
 Surface and Volume Properties
  Accessible surface: 699.088  Positive charged surface: 417.226  Negative charged surface: 276.018  Volume: 384.625
  Hydrophobic surface: 588.12  Hydrophilic surface: 110.968
 
 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.