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ENAMINE-ZINC06602985

 MMsINC code: MMs01684230
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H26N2O3S/c1-17(19-8-4-2-5-9-19)22-21(24)16-18-10-12-20(13-11-18)27(25,26)23-14-6-3-7-15-23/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.3553  SlogP: 3.37657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414691  Sterimol/B1: 1.969  Sterimol/B2: 3.48232  Sterimol/B3: 4.77554
  Sterimol/B4: 6.00319  Sterimol/L: 21.1795 
 
 Surface and Volume Properties
  Accessible surface: 677.998  Positive charged surface: 427.444  Negative charged surface: 250.553  Volume: 373.5
  Hydrophobic surface: 574.627  Hydrophilic surface: 103.371
 
 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.