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| SMILES: | S1(=O)(=O)N=C(NC(C(OCC(=O)NC(=O)NC2CCCC2)=O)C)c2c1cccc2 |
| InChI: | InChI=1/C18H22N4O6S/c1-11(19-16-13-8-4-5-9-14(13)29(26,27)22-16)17(24)28-10-15(23)21-18(25)20-12-6-2-3-7-12/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,19,22)(H2,20,21,23,25)/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.1066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.462 g/mol | logS: -4.11963 | SlogP: 0.4252 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0267045 | Sterimol/B1: 2.30873 | Sterimol/B2: 3.22254 | Sterimol/B3: 5.90182 | |||
| Sterimol/B4: 6.23785 | Sterimol/L: 22.6988 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.183 | Positive charged surface: 420.798 | Negative charged surface: 280.385 | Volume: 363.375 | |||
| Hydrophobic surface: 449.377 | Hydrophilic surface: 251.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.