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ENAMINE-ZINC03440865

 MMsINC code: MMs01444007
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NCCCOCC
InChI:   InChI=1/C21H26N2O4S/c1-3-27-13-7-12-22-21(24)18-9-6-10-19(15-18)28(25,26)23-16(2)14-17-8-4-5-11-20(17)23/h4-6,8-11,15-16H,3,7,12-14H2,1-2H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.45113  SlogP: 2.98287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405076  Sterimol/B1: 3.1674  Sterimol/B2: 5.28994  Sterimol/B3: 5.63984
  Sterimol/B4: 6.25618  Sterimol/L: 20.7325 
 
 Surface and Volume Properties
  Accessible surface: 698.657  Positive charged surface: 450.463  Negative charged surface: 248.194  Volume: 383.75
  Hydrophobic surface: 558.465  Hydrophilic surface: 140.192
 
 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.