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| SMILES: | s1c(ccc1C(=O)NC(CCCNC(=O)N)C(=O)[O-])C#CC(O)(C)C |
| InChI: | InChI=1/C16H21N3O5S/c1-16(2,24)8-7-10-5-6-12(25-10)13(20)19-11(14(21)22)4-3-9-18-15(17)23/h5-6,11,24H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)(H3,17,18,23)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=-8.82215 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.418 g/mol | logS: -3.62389 | SlogP: -0.832692 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0714605 | Sterimol/B1: 2.07054 | Sterimol/B2: 4.15997 | Sterimol/B3: 6.50236 | |||
| Sterimol/B4: 7.59633 | Sterimol/L: 18.573 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.711 | Positive charged surface: 382.732 | Negative charged surface: 279.979 | Volume: 334.875 | |||
| Hydrophobic surface: 335.384 | Hydrophilic surface: 327.327 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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