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ENAMINE-ZINC06881390

 MMsINC code: MMs01709662
Type: Tautomer
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cc(ccc1)C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C23H31N3O3S/c1-4-19(3)20-8-10-22(11-9-20)30(28,29)26-14-12-25(13-15-26)17-23(27)24-21-7-5-6-18(2)16-21/h5-11,16,19H,4,12-15,17H2,1-3H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.8351  SlogP: 3.45352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578352  Sterimol/B1: 2.6257  Sterimol/B2: 4.04079  Sterimol/B3: 4.28678
  Sterimol/B4: 8.87154  Sterimol/L: 20.8702 
 
 Surface and Volume Properties
  Accessible surface: 731.075  Positive charged surface: 486.422  Negative charged surface: 244.653  Volume: 419.75
  Hydrophobic surface: 596.634  Hydrophilic surface: 134.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01709661
ENAMINE-ZINC06881390