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| SMILES: | s1cc(S(=O)(=O)NCCC[NH+](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)/p+1 |
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Potential Energy Epot(MMFF94)=10.3116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.502 g/mol | logS: -3.12482 | SlogP: 0.4967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0491591 | Sterimol/B1: 2.30315 | Sterimol/B2: 3.39969 | Sterimol/B3: 5.14921 | |||
| Sterimol/B4: 6.13907 | Sterimol/L: 19.0853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.48 | Positive charged surface: 370.92 | Negative charged surface: 264.56 | Volume: 338.5 | |||
| Hydrophobic surface: 407.642 | Hydrophilic surface: 227.838 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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