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PUBCHEM-ZINC00666023

MMsINC code: MMs02723418

Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CCC(=O)NCC1OCCC1
InChI:   InChI=1/C21H26N2O4S/c24-21(22-16-19-7-4-14-27-19)13-10-17-8-11-20(12-9-17)28(25,26)23-15-18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13-16H2,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.7753  SlogP: 2.65927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272762  Sterimol/B1: 2.902  Sterimol/B2: 3.47762  Sterimol/B3: 3.71347
  Sterimol/B4: 6.36793  Sterimol/L: 23.7443 
 
 Surface and Volume Properties
  Accessible surface: 728.005  Positive charged surface: 457.539  Negative charged surface: 270.465  Volume: 381.5
  Hydrophobic surface: 587.14  Hydrophilic surface: 140.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.