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| SMILES: | S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C19H28N2O5S/c1-13(2)11-16(17(22)20-15(18(23)24)9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/p-1/t15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.6819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.5 g/mol | logS: -4.78976 | SlogP: 1.5817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0745249 | Sterimol/B1: 2.30818 | Sterimol/B2: 2.6059 | Sterimol/B3: 4.66314 | |||
| Sterimol/B4: 11.9527 | Sterimol/L: 17.6041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.614 | Positive charged surface: 422.242 | Negative charged surface: 295.372 | Volume: 382.625 | |||
| Hydrophobic surface: 491.893 | Hydrophilic surface: 225.721 | |||||
| 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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