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| SMILES: | S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)[O-])C)C |
| InChI: | InChI=1/C16H22N2O5S/c1-11(15(20)21)17-14(19)13(8-9-24-2)18-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)/p-1/t11-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.2996 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.419 g/mol | logS: -3.55755 | SlogP: 0.5555 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0750089 | Sterimol/B1: 2.43933 | Sterimol/B2: 2.99952 | Sterimol/B3: 5.07336 | |||
| Sterimol/B4: 9.84077 | Sterimol/L: 17.3469 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.801 | Positive charged surface: 362.751 | Negative charged surface: 281.05 | Volume: 329.875 | |||
| Hydrophobic surface: 417.38 | Hydrophilic surface: 226.421 | |||||
| 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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