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| SMILES: | S(CCC(NC(=O)NC1CCCc2c1cccc2)C(=O)[O-])C |
| InChI: | InChI=1/C16H22N2O3S/c1-22-10-9-14(15(19)20)18-16(21)17-13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,13-14H,4,6,8-10H2,1H3,(H,19,20)(H2,17,18,21)/p-1/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=16.6296 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.421 g/mol | logS: -3.72303 | SlogP: 1.33027 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.157097 | Sterimol/B1: 2.3927 | Sterimol/B2: 2.60133 | Sterimol/B3: 5.95968 | |||
| Sterimol/B4: 8.15693 | Sterimol/L: 14.5159 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.776 | Positive charged surface: 345.828 | Negative charged surface: 238.948 | Volume: 307.5 | |||
| Hydrophobic surface: 417.114 | Hydrophilic surface: 167.662 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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