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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(NC1=NS(=O)(=O)c2c1cccc2)C |
| InChI: | InChI=1/C18H20N4O5S2/c1-12(21-17-15-4-2-3-5-16(15)29(26,27)22-17)18(23)20-11-10-13-6-8-14(9-7-13)28(19,24)25/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)(H2,19,24,25)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.291 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.513 g/mol | logS: -4.58299 | SlogP: 0.11987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.036327 | Sterimol/B1: 2.29788 | Sterimol/B2: 2.40634 | Sterimol/B3: 5.74196 | |||
| Sterimol/B4: 7.09941 | Sterimol/L: 21.7421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.437 | Positive charged surface: 351.786 | Negative charged surface: 341.65 | Volume: 366.125 | |||
| Hydrophobic surface: 401.886 | Hydrophilic surface: 291.551 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
