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IBS-ZINC05180126

MMsINC code: MMs01927863

Type: Neutral
Formula: C21H23NO5S
SMILES:   s1cccc1C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H23NO5S/c1-13(2)27-15-8-6-14(7-9-15)19(23)17-18(16-5-4-12-28-16)22(10-11-26-3)21(25)20(17)24/h4-9,12-13,17-18H,10-11H2,1-3H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -4.41505  SlogP: 3.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971702  Sterimol/B1: 3.19083  Sterimol/B2: 5.20143  Sterimol/B3: 5.8667
  Sterimol/B4: 6.56321  Sterimol/L: 17.3716 
 
 Surface and Volume Properties
  Accessible surface: 674.927  Positive charged surface: 412.133  Negative charged surface: 262.794  Volume: 377.125
  Hydrophobic surface: 533.249  Hydrophilic surface: 141.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01927866
IBS-ZINC05180126


MMs01927865
IBS-ZINC05180126


MMs01927864
IBS-ZINC05180126