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COMGENEX-ZINC06676828

 MMsINC code: MMs01179205
Type: Neutral
Formula: C24H30N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CC1OCCC1)C(=O)CC)c1ccccc1C
InChI:   InChI=1/C24H30N2O3S/c1-3-22(27)25(15-18-8-6-13-29-18)16-23(28)26-12-10-21-20(11-14-30-21)24(26)19-9-5-4-7-17(19)2/h4-5,7,9,11,14,18,24H,3,6,8,10,12-13,15-16H2,1-2H3/t18-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -4.62811  SlogP: 4.04369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24367  Sterimol/B1: 2.01529  Sterimol/B2: 4.10203  Sterimol/B3: 7.15115
  Sterimol/B4: 8.18444  Sterimol/L: 17.0957 
 
 Surface and Volume Properties
  Accessible surface: 677.999  Positive charged surface: 464.382  Negative charged surface: 213.617  Volume: 415.75
  Hydrophobic surface: 626.396  Hydrophilic surface: 51.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.