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PUBCHEM-ZINC02879490

 MMsINC code: MMs02951801
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S(=O)(=O)(NC(C)C)c1cc(C)c(OCC(=O)NCCC=2CCCCC=2)cc1
InChI:   InChI=1/C20H30N2O4S/c1-15(2)22-27(24,25)18-9-10-19(16(3)13-18)26-14-20(23)21-12-11-17-7-5-4-6-8-17/h7,9-10,13,15,22H,4-6,8,11-12,14H2,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -4.22805  SlogP: 3.06722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039553  Sterimol/B1: 2.30761  Sterimol/B2: 2.8044  Sterimol/B3: 5.10615
  Sterimol/B4: 8.24593  Sterimol/L: 21.7003 
 
 Surface and Volume Properties
  Accessible surface: 712.564  Positive charged surface: 482.204  Negative charged surface: 230.36  Volume: 384
  Hydrophobic surface: 529.672  Hydrophilic surface: 182.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.