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PUBCHEM-ZINC02883190

 MMsINC code: MMs02953158
Type: Neutral
Formula: C21H32N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCCCC1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C21H32N2O4S/c1-16-14-19(11-12-20(16)27-2)28(25,26)23-13-7-8-17(15-23)21(24)22-18-9-5-3-4-6-10-18/h11-12,14,17-18H,3-10,13,15H2,1-2H3,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.563 g/mol  logS: -3.97708  SlogP: 3.24332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056682  Sterimol/B1: 2.0122  Sterimol/B2: 3.58114  Sterimol/B3: 4.90899
  Sterimol/B4: 8.76548  Sterimol/L: 19.8101 
 
 Surface and Volume Properties
  Accessible surface: 686.978  Positive charged surface: 497.12  Negative charged surface: 189.858  Volume: 393.125
  Hydrophobic surface: 598.621  Hydrophilic surface: 88.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.