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PUBCHEM-ZINC06357514

 MMsINC code: MMs03683862
Type: Neutral
Formula: C21H34N2O4S
SMILES:   S(=O)(=O)(NC(C(=O)NC1CCCCCCC1)CO)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H34N2O4S/c1-21(2,3)16-11-13-18(14-12-16)28(26,27)23-19(15-24)20(25)22-17-9-7-5-4-6-8-10-17/h11-14,17,19,23-24H,4-10,15H2,1-3H3,(H,22,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.579 g/mol  logS: -5.71405  SlogP: 2.8524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959156  Sterimol/B1: 3.70639  Sterimol/B2: 3.81627  Sterimol/B3: 4.10294
  Sterimol/B4: 7.68992  Sterimol/L: 16.9721 
 
 Surface and Volume Properties
  Accessible surface: 696.604  Positive charged surface: 460.477  Negative charged surface: 236.126  Volume: 397.875
  Hydrophobic surface: 498.664  Hydrophilic surface: 197.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.