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| SMILES: | S(C(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)c1[nH]c(c(n1)-c1ccc(cc1)C)- c1ccc(cc1)C |
| InChI: | InChI=1/C26H26N4O3S2/c1-16-4-8-19(9-5-16)23-24(20-10-6-17(2)7-11-20)30-26(29-23)34-18(3)25(31)28-21-12-14-22(15-13-21)35(27,32)33/h4-15,18H,1-3H3,(H,28,31)(H,29,30)(H2,27,32,33)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.1137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.651 g/mol | logS: -9.90069 | SlogP: 5.12724 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0220699 | Sterimol/B1: 2.62437 | Sterimol/B2: 3.44667 | Sterimol/B3: 3.93941 | |||
| Sterimol/B4: 9.7792 | Sterimol/L: 23.3961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.511 | Positive charged surface: 454.253 | Negative charged surface: 357.258 | Volume: 463 | |||
| Hydrophobic surface: 559.411 | Hydrophilic surface: 252.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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