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| SMILES: | S(CCC(NC(=O)C1=CC(=O)NC=C1)C(O)=O)C |
| InChI: | InChI=1/C11H14N2O4S/c1-18-5-3-8(11(16)17)13-10(15)7-2-4-12-9(14)6-7/h2,4,6,8H,3,5H2,1H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.281 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 270.309 g/mol | logS: -2.06199 | SlogP: -0.1212 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100352 | Sterimol/B1: 2.07548 | Sterimol/B2: 3.10549 | Sterimol/B3: 3.88416 | |||
| Sterimol/B4: 8.95334 | Sterimol/L: 13.7585 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.419 | Positive charged surface: 264.311 | Negative charged surface: 226.108 | Volume: 237.5 | |||
| Hydrophobic surface: 253.079 | Hydrophilic surface: 237.34 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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
