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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)C[NH2+]C(C(=O)Nc1ccc(S(=O)([O-]) =[NH])cc1)C |
| InChI: | InChI=1/C16H19N4O5S2/c1-11(19-10-12-2-6-14(7-3-12)26(17,22)23)16(21)20-13-4-8-15(9-5-13)27(18,24)25/h2-9,11,19H,10H2,1H3,(H4-,17,18,20,21,22,23,24,25)/q-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.4448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.483 g/mol | logS: -3.92663 | SlogP: -0.0132 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0318291 | Sterimol/B1: 2.1343 | Sterimol/B2: 3.04265 | Sterimol/B3: 4.2872 | |||
| Sterimol/B4: 7.50618 | Sterimol/L: 21.0085 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.327 | Positive charged surface: 298.931 | Negative charged surface: 357.395 | Volume: 348.25 | |||
| Hydrophobic surface: 376.977 | Hydrophilic surface: 279.35 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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