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PUBCHEM-ZINC06735282

 MMsINC code: MMs03849569
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1cc(cc1)CC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1)CCOC
InChI:   InChI=1/C23H30N2O3S/c1-28-14-13-25(21(26)16-18-12-15-29-17-18)22(19-8-4-2-5-9-19)23(27)24-20-10-6-3-7-11-20/h2,4-5,8-9,12,15,17,20,22H,3,6-7,10-11,13-14,16H2,1H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -4.69449  SlogP: 4.05127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107416  Sterimol/B1: 2.07937  Sterimol/B2: 3.9174  Sterimol/B3: 4.39858
  Sterimol/B4: 11.3631  Sterimol/L: 17.9355 
 
 Surface and Volume Properties
  Accessible surface: 699.284  Positive charged surface: 469.805  Negative charged surface: 229.48  Volume: 411
  Hydrophobic surface: 669.145  Hydrophilic surface: 30.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.