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| SMILES: | S1(=O)(=O)N=C(NC(C(OCC(=O)NC2CCCCC2C)=O)C)c2c1cccc2 |
| InChI: | InChI=1/C19H25N3O5S/c1-12-7-3-5-9-15(12)21-17(23)11-27-19(24)13(2)20-18-14-8-4-6-10-16(14)28(25,26)22-18/h4,6,8,10,12-13,15H,3,5,7,9,11H2,1-2H3,(H,20,22)(H,21,23)/t12-,13+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.5555 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.491 g/mol | logS: -4.60809 | SlogP: 1.3517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0348633 | Sterimol/B1: 2.42614 | Sterimol/B2: 3.04637 | Sterimol/B3: 4.58453 | |||
| Sterimol/B4: 6.94268 | Sterimol/L: 21.2009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.095 | Positive charged surface: 415.568 | Negative charged surface: 273.527 | Volume: 366.75 | |||
| Hydrophobic surface: 473.925 | Hydrophilic surface: 215.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.