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ENAMINE-ZINC03338165

 MMsINC code: MMs01381248
Type: Neutral
Formula: C23H34N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)C2(NC1=O)CCC(CC2)C)c1ccc(cc1)C(C
)C
InChI:   InChI=1/C23H34N4O4S/c1-17(2)19-4-6-20(7-5-19)32(30,31)26-14-12-25(13-15-26)16-27-21(28)23(24-22(27)29)10-8-18(3)9-11-23/h4-7,17-18H,8-16H2,1-3H3,(H,24,29)/t18-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.615 g/mol  logS: -4.98534  SlogP: 2.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712985  Sterimol/B1: 3.42865  Sterimol/B2: 4.45927  Sterimol/B3: 5.49847
  Sterimol/B4: 6.36128  Sterimol/L: 20.7192 
 
 Surface and Volume Properties
  Accessible surface: 727.467  Positive charged surface: 496.849  Negative charged surface: 230.618  Volume: 438
  Hydrophobic surface: 522.44  Hydrophilic surface: 205.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.