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PUBCHEM-ZINC06223587

 MMsINC code: MMs03618649
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1c2c(nc1C(N1CCCCC1C(O)=O)c1cc(OCC)ccc1)cccc2
InChI:   InChI=1/C22H24N2O3S/c1-2-27-16-9-7-8-15(14-16)20(24-13-6-5-11-18(24)22(25)26)21-23-17-10-3-4-12-19(17)28-21/h3-4,7-10,12,14,18,20H,2,5-6,11,13H2,1H3,(H,25,26)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -4.66874  SlogP: 4.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211166  Sterimol/B1: 4.71876  Sterimol/B2: 5.30673  Sterimol/B3: 6.42626
  Sterimol/B4: 6.53162  Sterimol/L: 15.0819 
 
 Surface and Volume Properties
  Accessible surface: 653.559  Positive charged surface: 412.03  Negative charged surface: 241.529  Volume: 374.875
  Hydrophobic surface: 530.463  Hydrophilic surface: 123.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.