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| SMILES: | s1cc(S(=O)(=O)NCCCN(Cc2ccccc2)C)cc1C(=O)N |
| InChI: | InChI=1/C16H21N3O3S2/c1-19(11-13-6-3-2-4-7-13)9-5-8-18-24(21,22)14-10-15(16(17)20)23-12-14/h2-4,6-7,10,12,18H,5,8-9,11H2,1H3,(H2,17,20) |
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Potential Energy Epot(MMFF94)=32.6082 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.494 g/mol | logS: -3.14921 | SlogP: 1.9138 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.048368 | Sterimol/B1: 2.77465 | Sterimol/B2: 3.25796 | Sterimol/B3: 4.89628 | |||
| Sterimol/B4: 6.15446 | Sterimol/L: 19.4995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.099 | Positive charged surface: 361.032 | Negative charged surface: 262.067 | Volume: 330.25 | |||
| Hydrophobic surface: 425.891 | Hydrophilic surface: 197.208 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
