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| SMILES: | S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)N2 CCCCC2)cc1 |
| InChI: | InChI=1/C27H29N3O5S2/c1-20-18-21-8-3-4-11-26(21)30(20)37(34,35)25-10-7-9-22(19-25)27(31)28-23-12-14-24(15-13-23)36(32,33)29-16-5-2-6-17-29/h3-4,7-15,19-20H,2,5-6,16-18H2,1H3,(H,28,31)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.677 g/mol | logS: -6.27108 | SlogP: 4.25337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0499942 | Sterimol/B1: 2.51933 | Sterimol/B2: 2.576 | Sterimol/B3: 6.80832 | |||
| Sterimol/B4: 7.99199 | Sterimol/L: 22.4938 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.199 | Positive charged surface: 468.009 | Negative charged surface: 341.19 | Volume: 484.375 | |||
| Hydrophobic surface: 654.642 | Hydrophilic surface: 154.557 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.