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ENAMINE-ZINC04601865

 MMsINC code: MMs01550447
Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1cccc1C(NC(=O)COC(=O)c1c2CCCCCc2nc2c1cccc2)C
InChI:   InChI=1/C23H24N2O3S/c1-15(20-12-7-13-29-20)24-21(26)14-28-23(27)22-16-8-3-2-4-10-18(16)25-19-11-6-5-9-17(19)22/h5-7,9,11-13,15H,2-4,8,10,14H2,1H3,(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.03353  SlogP: 4.69484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483385  Sterimol/B1: 2.23731  Sterimol/B2: 3.53107  Sterimol/B3: 5.19004
  Sterimol/B4: 9.08819  Sterimol/L: 18.603 
 
 Surface and Volume Properties
  Accessible surface: 694.29  Positive charged surface: 400.116  Negative charged surface: 289.323  Volume: 387.125
  Hydrophobic surface: 586.328  Hydrophilic surface: 107.962
 
 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.