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ENAMINE-ZINC03190308

 MMsINC code: MMs01300901
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCC(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O3S/c1-16(2)12-13-23-22(25)21-14-18-6-4-5-7-19(18)15-24(21)28(26,27)20-10-8-17(3)9-11-20/h4-11,16,21H,12-15H2,1-3H3,(H,23,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.45612  SlogP: 3.53929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106254  Sterimol/B1: 2.48447  Sterimol/B2: 3.26476  Sterimol/B3: 5.86055
  Sterimol/B4: 10.1147  Sterimol/L: 16.773 
 
 Surface and Volume Properties
  Accessible surface: 672.422  Positive charged surface: 429.654  Negative charged surface: 242.768  Volume: 384.625
  Hydrophobic surface: 560.603  Hydrophilic surface: 111.819
 
 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.