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| SMILES: | S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1[nH+]c(c([nH]1)-c1ccc(cc1) C)-c1ccc(cc1)C |
| InChI: | InChI=1/C27H28N4O3S2/c1-18-3-9-21(10-4-18)25-26(22-11-5-19(2)6-12-22)31-27(30-25)35-17-24(32)29-16-15-20-7-13-23(14-8-20)36(28,33)34/h3-14H,15-17H2,1-2H3,(H,29,32)(H,30,31)(H2,28,33,34)/p+1 |
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Potential Energy Epot(MMFF94)=38.6308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 521.686 g/mol | logS: -9.5546 | SlogP: 3.87801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0236375 | Sterimol/B1: 2.26722 | Sterimol/B2: 2.95916 | Sterimol/B3: 4.4401 | |||
| Sterimol/B4: 11.1691 | Sterimol/L: 24.7646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 884.728 | Positive charged surface: 526.09 | Negative charged surface: 358.638 | Volume: 490.5 | |||
| Hydrophobic surface: 614.841 | Hydrophilic surface: 269.887 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| 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
