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ENAMINE-ZINC03539231

 MMsINC code: MMs01498142
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccc(OC)cc1)\C=C\c1ccccc1
InChI:   InChI=1/C21H25N3O4S/c1-28-20-9-7-19(8-10-20)22-21(25)17-23-12-14-24(15-13-23)29(26,27)16-11-18-5-3-2-4-6-18/h2-11,16H,12-15,17H2,1H3,(H,22,25)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -3.60859  SlogP: 2.252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407344  Sterimol/B1: 2.5243  Sterimol/B2: 3.93643  Sterimol/B3: 4.3269
  Sterimol/B4: 7.92792  Sterimol/L: 21.384 
 
 Surface and Volume Properties
  Accessible surface: 712.602  Positive charged surface: 468.138  Negative charged surface: 244.464  Volume: 387.125
  Hydrophobic surface: 608.184  Hydrophilic surface: 104.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01498143
ENAMINE-ZINC03539231