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PUBCHEM-ZINC01025512

 MMsINC code: MMs02759585
Type: Neutral
Formula: C22H27NO4S
SMILES:   S(=O)(=O)(NCC1(CC(CC(O)C1)(C)C)C)c1cc2c3c(oc2cc1)cccc3
InChI:   InChI=1/C22H27NO4S/c1-21(2)11-15(24)12-22(3,13-21)14-23-28(25,26)16-8-9-20-18(10-16)17-6-4-5-7-19(17)27-20/h4-10,15,23-24H,11-14H2,1-3H3/t15-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -6.57679  SlogP: 4.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871992  Sterimol/B1: 2.19153  Sterimol/B2: 3.71897  Sterimol/B3: 6.10334
  Sterimol/B4: 7.35783  Sterimol/L: 16.7798 
 
 Surface and Volume Properties
  Accessible surface: 647.762  Positive charged surface: 374.26  Negative charged surface: 262.295  Volume: 377.125
  Hydrophobic surface: 472.03  Hydrophilic surface: 175.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.