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| SMILES: | S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(=O)[O-])=C(C1)C |
| InChI: | InChI=1/C16H16N2O5S/c1-8-7-24-15-10(14(21)18(15)11(8)16(22)23)17-13(20)12(19)9-5-3-2-4-6-9/h2-6,10,12,15,19H,7H2,1H3,(H,17,20)(H,22,23)/p-1/t10-,12+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.6633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.371 g/mol | logS: -3.40995 | SlogP: -0.7607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18404 | Sterimol/B1: 3.74694 | Sterimol/B2: 4.23743 | Sterimol/B3: 5.12502 | |||
| Sterimol/B4: 5.95082 | Sterimol/L: 13.5191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.461 | Positive charged surface: 251.111 | Negative charged surface: 271.773 | Volume: 302 | |||
| Hydrophobic surface: 323.203 | Hydrophilic surface: 234.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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