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| SMILES: | S(CCC(NC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C18H26N2O4S/c1-11(2)15(17(22)19-14(18(23)24)8-9-25-4)20-16(21)13-7-5-6-12(3)10-13/h5-7,10-11,14-15H,8-9H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/p-1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.9579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.474 g/mol | logS: -4.35819 | SlogP: 0.73722 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0713148 | Sterimol/B1: 3.10346 | Sterimol/B2: 4.22838 | Sterimol/B3: 6.55551 | |||
| Sterimol/B4: 6.80179 | Sterimol/L: 16.9859 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.052 | Positive charged surface: 368.527 | Negative charged surface: 287.525 | Volume: 359.125 | |||
| Hydrophobic surface: 450.213 | Hydrophilic surface: 205.839 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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