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CHEMDIV-ZINC05085457

 MMsINC code: MMs00988745
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)N1CCC(CC1)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C23H27N3O3S/c1-3-26-18-10-13-30-21(18)14-19(26)23(28)25-11-8-16(9-12-25)22(27)24-15-17-6-4-5-7-20(17)29-2/h4-7,10,13-14,16H,3,8-9,11-12,15H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=92.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.01132  SlogP: 4.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576893  Sterimol/B1: 2.96618  Sterimol/B2: 4.72197  Sterimol/B3: 4.74529
  Sterimol/B4: 7.19162  Sterimol/L: 18.4697 
 
 Surface and Volume Properties
  Accessible surface: 713.118  Positive charged surface: 468.796  Negative charged surface: 244.321  Volume: 406.75
  Hydrophobic surface: 622.49  Hydrophilic surface: 90.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.