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CHEMDIV-ZINC06810933

 MMsINC code: MMs01038617
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.607 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: 0.0946056  Sterimol/B1: 2.43856  Sterimol/B2: 5.83482  Sterimol/B3: 6.77569
  Sterimol/B4: 6.86815  Sterimol/L: 17.6871 
 
 Surface and Volume Properties
  Accessible surface: 695.018  Positive charged surface: 480.904  Negative charged surface: 214.114  Volume: 413.875
  Hydrophobic surface: 575.533  Hydrophilic surface: 119.485
 
 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.