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| SMILES: | S(=O)(=O)(\N=C\1/C=CC=C/C/1=C(\O)/N1C2C(c3cc(ccc13)C)C[NH+]( CC2)C)c1ccc(OCC)cc1 |
| InChI: | InChI=1/C28H31N3O4S/c1-4-35-20-10-12-21(13-11-20)36(33,34)29-25-8-6-5-7-22(25)28(32)31-26-14-9-19(2)17-23(26)24-18-30(3)16-15-27(24)31/h5-14,17,24,27,32H,4,15-16,18H2,1-3H3/p+1/b28-22-,29-25+/t24-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.461 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.647 g/mol | logS: -6.32534 | SlogP: 3.30982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186258 | Sterimol/B1: 4.36303 | Sterimol/B2: 4.86709 | Sterimol/B3: 5.72495 | |||
| Sterimol/B4: 10.3567 | Sterimol/L: 17.3544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 821.78 | Positive charged surface: 545.24 | Negative charged surface: 276.541 | Volume: 484.125 | |||
| Hydrophobic surface: 675.924 | Hydrophilic surface: 145.856 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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