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PUBCHEM-ZINC03032514

 MMsINC code: MMs02983270
Type: Neutral
Formula: C20H28N2O4S
SMILES:   S(=O)(=O)(NC(CC(=O)NCCCCCC)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C20H28N2O4S/c1-3-4-5-6-13-21-20(23)15-18(19-8-7-14-26-19)22-27(24,25)17-11-9-16(2)10-12-17/h7-12,14,18,22H,3-6,13,15H2,1-2H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.52 g/mol  logS: -5.34538  SlogP: 3.78972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706488  Sterimol/B1: 3.63951  Sterimol/B2: 4.84701  Sterimol/B3: 4.97677
  Sterimol/B4: 8.46117  Sterimol/L: 18.5802 
 
 Surface and Volume Properties
  Accessible surface: 695.991  Positive charged surface: 450.132  Negative charged surface: 245.859  Volume: 381.25
  Hydrophobic surface: 567.317  Hydrophilic surface: 128.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.