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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(=O)[O-])=C(C1)\C=C\CC |
| InChI: | InChI=1/C19H21N3O5S/c1-2-3-4-11-9-28-18-14(17(25)22(18)15(11)19(26)27)21-16(24)13(20)10-5-7-12(23)8-6-10/h3-8,13-14,18,23H,2,9,20H2,1H3,(H,21,24)(H,26,27)/p-1/b4-3+/t13-,14-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.0752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.451 g/mol | logS: -4.58984 | SlogP: -0.1424 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.053447 | Sterimol/B1: 3.38815 | Sterimol/B2: 4.04772 | Sterimol/B3: 4.41571 | |||
| Sterimol/B4: 7.02605 | Sterimol/L: 17.6762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.8 | Positive charged surface: 338.488 | Negative charged surface: 291.684 | Volume: 361 | |||
| Hydrophobic surface: 345.886 | Hydrophilic surface: 317.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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