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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)CCCC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.7614 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.395 g/mol | logS: -2.11941 | SlogP: -4.1859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0537355 | Sterimol/B1: 2.22184 | Sterimol/B2: 3.99985 | Sterimol/B3: 4.39948 | |||
| Sterimol/B4: 7.09059 | Sterimol/L: 17.8204 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.763 | Positive charged surface: 319.362 | Negative charged surface: 245.22 | Volume: 311.375 | |||
| Hydrophobic surface: 223.275 | Hydrophilic surface: 366.488 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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