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| SMILES: | S=C(N(Cc1cc2c(nc1O)cc(cc2C)C)CC1OCCC1)NC(C)c1ccccc1 |
| InChI: | InChI=1/C26H31N3O2S/c1-17-12-18(2)23-14-21(25(30)28-24(23)13-17)15-29(16-22-10-7-11-31-22)26(32)27-19(3)20-8-5-4-6-9-20/h4-6,8-9,12-14,19,22H,7,10-11,15-16H2,1-3H3,(H,27,32)(H,28,30)/t19-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=105.297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.619 g/mol | logS: -6.99564 | SlogP: 5.53584 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161922 | Sterimol/B1: 3.52725 | Sterimol/B2: 5.98093 | Sterimol/B3: 6.02001 | |||
| Sterimol/B4: 7.02642 | Sterimol/L: 16.3259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.178 | Positive charged surface: 465.553 | Negative charged surface: 269.91 | Volume: 449.5 | |||
| Hydrophobic surface: 597.343 | Hydrophilic surface: 143.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.