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PUBCHEM-ZINC02938933

 MMsINC code: MMs02963080
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0271 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: 0.123521  Sterimol/B1: 2.05406  Sterimol/B2: 2.3901  Sterimol/B3: 6.8929
  Sterimol/B4: 9.04422  Sterimol/L: 17.199 
 
 Surface and Volume Properties
  Accessible surface: 686.289  Positive charged surface: 500.659  Negative charged surface: 185.63  Volume: 399.625
  Hydrophobic surface: 540.541  Hydrophilic surface: 145.748
 
 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.