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ENAMINE-ZINC03310981

 MMsINC code: MMs01363912
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C21H28N2O3S/c1-4-23(5-2)27(25,26)20-15-13-19(14-16-20)21(24)22-17(3)11-12-18-9-7-6-8-10-18/h6-10,13-17H,4-5,11-12H2,1-3H3,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -4.45734  SlogP: 3.46817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526456  Sterimol/B1: 2.8996  Sterimol/B2: 3.32139  Sterimol/B3: 4.38053
  Sterimol/B4: 8.30406  Sterimol/L: 18.7369 
 
 Surface and Volume Properties
  Accessible surface: 682.26  Positive charged surface: 404.934  Negative charged surface: 277.327  Volume: 386.625
  Hydrophobic surface: 538.106  Hydrophilic surface: 144.154
 
 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.