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COMGENEX-ZINC06676826

 MMsINC code: MMs01179203
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)=112.259 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: 0.112732  Sterimol/B1: 2.44185  Sterimol/B2: 2.78054  Sterimol/B3: 5.7638
  Sterimol/B4: 10.1978  Sterimol/L: 16.5322 
 
 Surface and Volume Properties
  Accessible surface: 694.079  Positive charged surface: 455.928  Negative charged surface: 238.151  Volume: 418.75
  Hydrophobic surface: 636.343  Hydrophilic surface: 57.736
 
 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.