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COMGENEX-ZINC04796551

 MMsINC code: MMs01162040
Type: Neutral
Formula: C24H32N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CC(C)(C)C)CCOC)c1ccccc1
InChI:   InChI=1/C24H32N2O3S/c1-24(2,3)16-21(27)25(13-14-29-4)17-22(28)26-12-10-20-19(11-15-30-20)23(26)18-8-6-5-7-9-18/h5-9,11,15,23H,10,12-14,16-17H2,1-4H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -5.14747  SlogP: 4.22887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31772  Sterimol/B1: 2.48891  Sterimol/B2: 5.51545  Sterimol/B3: 5.73462
  Sterimol/B4: 9.64493  Sterimol/L: 14.8246 
 
 Surface and Volume Properties
  Accessible surface: 686.991  Positive charged surface: 481.177  Negative charged surface: 205.815  Volume: 428.125
  Hydrophobic surface: 615.569  Hydrophilic surface: 71.422
 
 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.