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ENAMINE-ZINC03310983

 MMsINC code: MMs01363913
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.088 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: 0.0611679  Sterimol/B1: 2.35221  Sterimol/B2: 4.29817  Sterimol/B3: 6.15405
  Sterimol/B4: 6.44581  Sterimol/L: 20.1644 
 
 Surface and Volume Properties
  Accessible surface: 679.07  Positive charged surface: 404.903  Negative charged surface: 274.167  Volume: 384.5
  Hydrophobic surface: 533.726  Hydrophilic surface: 145.344
 
 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.