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| SMILES: | s1cccc1C[NH+]1C2C3C4(C(Oc5c4c(C2)ccc5OC)C(OC)C=C3)CC1 |
| InChI: | InChI=1/C23H25NO3S/c1-25-18-7-5-14-12-17-16-6-8-19(26-2)22-23(16,20(14)21(18)27-22)9-10-24(17)13-15-4-3-11-28-15/h3-8,11,16-17,19,22H,9-10,12-13H2,1-2H3/p+1/t16-,17-,19-,22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.531 g/mol | logS: -3.95496 | SlogP: 2.63637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172174 | Sterimol/B1: 2.76796 | Sterimol/B2: 3.6773 | Sterimol/B3: 5.43921 | |||
| Sterimol/B4: 8.43834 | Sterimol/L: 16.8466 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.834 | Positive charged surface: 451.982 | Negative charged surface: 178.852 | Volume: 381 | |||
| Hydrophobic surface: 577.734 | Hydrophilic surface: 53.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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