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ASINEX-ZINC04161923

 MMsINC code: MMs00312989
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OCC)ccc2NC1=O)CCCO)c1ccccc1
InChI:   InChI=1/C21H24N2O5S/c1-2-28-18-9-10-20-16(14-18)13-17(21(25)22-20)15-23(11-6-12-24)29(26,27)19-7-4-3-5-8-19/h3-5,7-10,13-14,24H,2,6,11-12,15H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.3095  SlogP: 2.4941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882897  Sterimol/B1: 4.12445  Sterimol/B2: 4.49127  Sterimol/B3: 4.73543
  Sterimol/B4: 5.26077  Sterimol/L: 19.0923 
 
 Surface and Volume Properties
  Accessible surface: 643.561  Positive charged surface: 407.503  Negative charged surface: 236.058  Volume: 379.875
  Hydrophobic surface: 449.973  Hydrophilic surface: 193.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.