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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)C=2CC=CCC=2)C(C(O)=O)=C(C1)C |
| InChI: | InChI=1/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.44 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.411 g/mol | logS: -2.52286 | SlogP: 0.3486 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0801453 | Sterimol/B1: 2.76125 | Sterimol/B2: 2.9737 | Sterimol/B3: 4.53143 | |||
| Sterimol/B4: 6.52878 | Sterimol/L: 15.5402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.297 | Positive charged surface: 346.24 | Negative charged surface: 177.866 | Volume: 308.625 | |||
| Hydrophobic surface: 282.346 | Hydrophilic surface: 276.951 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
