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| SMILES: | S(=O)(=O)(N1CCC(NC(=O)C(NC(=O)C)Cc2n(ccc2)C)CC1)c1ccc(NC(=O) C)cc1 |
| InChI: | InChI=1/C23H31N5O5S/c1-16(29)24-18-6-8-21(9-7-18)34(32,33)28-13-10-19(11-14-28)26-23(31)22(25-17(2)30)15-20-5-4-12-27(20)3/h4-9,12,19,22H,10-11,13-15H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.3313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.597 g/mol | logS: -2.73229 | SlogP: 1.35937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0866571 | Sterimol/B1: 2.22077 | Sterimol/B2: 3.83324 | Sterimol/B3: 5.1347 | |||
| Sterimol/B4: 9.74365 | Sterimol/L: 19.1074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.953 | Positive charged surface: 492.325 | Negative charged surface: 269.628 | Volume: 448.875 | |||
| Hydrophobic surface: 565.998 | Hydrophilic surface: 195.955 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.