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CHEMDIV-ZINC06810932

 MMsINC code: MMs01038616
Type: Neutral
Formula: C23H35NO4S
SMILES:   S1(=O)(=O)CC(N(C(=O)C2CCC(CC2)CCCC)Cc2cc(OC)ccc2)CC1
InChI:   InChI=1/C23H35NO4S/c1-3-4-6-18-9-11-20(12-10-18)23(25)24(21-13-14-29(26,27)17-21)16-19-7-5-8-22(15-19)28-2/h5,7-8,15,18,20-21H,3-4,6,9-14,16-17H2,1-2H3/t18-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.602 g/mol  logS: -5.85258  SlogP: 4.4739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067854  Sterimol/B1: 3.91244  Sterimol/B2: 4.06141  Sterimol/B3: 6.61612
  Sterimol/B4: 7.24667  Sterimol/L: 18.9442 
 
 Surface and Volume Properties
  Accessible surface: 709.427  Positive charged surface: 488.962  Negative charged surface: 220.464  Volume: 414.75
  Hydrophobic surface: 578.375  Hydrophilic surface: 131.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.