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| SMILES: | S(=O)(=O)(NCC(=O)NC(Cc1cc(ccc1)C(N)=N)C(O)=O)c1ccc(cc1)C |
| InChI: | InChI=1/C19H22N4O5S/c1-12-5-7-15(8-6-12)29(27,28)22-11-17(24)23-16(19(25)26)10-13-3-2-4-14(9-13)18(20)21/h2-9,16,22H,10-11H2,1H3,(H3,20,21)(H,23,24)(H,25,26)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.0901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.474 g/mol | logS: -4.14744 | SlogP: 0.36946 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108997 | Sterimol/B1: 3.03424 | Sterimol/B2: 3.57173 | Sterimol/B3: 5.18889 | |||
| Sterimol/B4: 8.98144 | Sterimol/L: 15.9447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.981 | Positive charged surface: 380.333 | Negative charged surface: 311.648 | Volume: 372.125 | |||
| Hydrophobic surface: 371.522 | Hydrophilic surface: 320.459 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: no related molecules available.