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COMGENEX-ZINC04911940

 MMsINC code: MMs01167485
Type: Neutral
Formula: C24H32N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CCC)CCCOCC)c1ccccc1
InChI:   InChI=1/C24H32N2O3S/c1-3-9-22(27)25(14-8-16-29-4-2)18-23(28)26-15-12-21-20(13-17-30-21)24(26)19-10-6-5-7-11-19/h5-7,10-11,13,17,24H,3-4,8-9,12,14-16,18H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -4.64601  SlogP: 4.37297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19253  Sterimol/B1: 2.55404  Sterimol/B2: 4.21047  Sterimol/B3: 7.27263
  Sterimol/B4: 9.26428  Sterimol/L: 19.5505 
 
 Surface and Volume Properties
  Accessible surface: 731.49  Positive charged surface: 496.96  Negative charged surface: 234.53  Volume: 428.125
  Hydrophobic surface: 644.988  Hydrophilic surface: 86.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.