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PUBCHEM-ZINC02938935

 MMsINC code: MMs02963082
Type: Neutral
Formula: C21H32N2O4S
SMILES:   S(=O)(=O)(NC(C(C)C)CC(=O)NCCC=1CCCCC=1)c1ccc(OC)cc1
InChI:   InChI=1/C21H32N2O4S/c1-16(2)20(15-21(24)22-14-13-17-7-5-4-6-8-17)23-28(25,26)19-11-9-18(27-3)10-12-19/h7,9-12,16,20,23H,4-6,8,13-15H2,1-3H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.563 g/mol  logS: -4.02583  SlogP: 3.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697108  Sterimol/B1: 3.36482  Sterimol/B2: 3.96551  Sterimol/B3: 4.66757
  Sterimol/B4: 6.35905  Sterimol/L: 20.3479 
 
 Surface and Volume Properties
  Accessible surface: 692.331  Positive charged surface: 505.344  Negative charged surface: 186.987  Volume: 397.125
  Hydrophobic surface: 544.172  Hydrophilic surface: 148.159
 
 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.