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ENAMINE-ZINC03429654

 MMsINC code: MMs01436734
Type: Neutral
Formula: C22H29N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1ccccc1OC)C)c1cc(ccc1C)C
InChI:   InChI=1/C22H29N3O4S/c1-16-9-10-17(2)21(15-16)30(27,28)25-13-11-24(12-14-25)18(3)22(26)23-19-7-5-6-8-20(19)29-4/h5-10,15,18H,11-14H2,1-4H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.557 g/mol  logS: -4.35358  SlogP: 2.64554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122272  Sterimol/B1: 2.40624  Sterimol/B2: 2.5133  Sterimol/B3: 6.67874
  Sterimol/B4: 7.81721  Sterimol/L: 17.6688 
 
 Surface and Volume Properties
  Accessible surface: 683.993  Positive charged surface: 452.89  Negative charged surface: 231.103  Volume: 405.75
  Hydrophobic surface: 579.281  Hydrophilic surface: 104.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01436735
ENAMINE-ZINC03429654