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ENAMINE-ZINC06602694

 MMsINC code: MMs01683904
Type: Tautomer
Formula: C23H29N3O3S
SMILES:   S(=O)(=O)(NC1Cc2c(cccc2)C1N1CCN(CC1)C(=O)C(C)C)c1ccccc1
InChI:   InChI=1/C23H29N3O3S/c1-17(2)23(27)26-14-12-25(13-15-26)22-20-11-7-6-8-18(20)16-21(22)24-30(28,29)19-9-4-3-5-10-19/h3-11,17,21-22,24H,12-16H2,1-2H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -3.69884  SlogP: 2.52657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937133  Sterimol/B1: 3.03858  Sterimol/B2: 3.38288  Sterimol/B3: 5.13104
  Sterimol/B4: 8.67921  Sterimol/L: 18.4084 
 
 Surface and Volume Properties
  Accessible surface: 679.438  Positive charged surface: 413.421  Negative charged surface: 266.017  Volume: 406.5
  Hydrophobic surface: 549.034  Hydrophilic surface: 130.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01683903
ENAMINE-ZINC06602694