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| SMILES: | Clc1ccc(N(O)C(SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O- ])=O)cc1 |
| InChI: | InChI=1/C17H21ClN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/t11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.4999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.886 g/mol | logS: -3.78087 | SlogP: -3.1197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0487089 | Sterimol/B1: 2.97143 | Sterimol/B2: 4.14505 | Sterimol/B3: 4.67785 | |||
| Sterimol/B4: 12.0302 | Sterimol/L: 18.7412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.214 | Positive charged surface: 376.84 | Negative charged surface: 373.374 | Volume: 389.75 | |||
| Hydrophobic surface: 358.822 | Hydrophilic surface: 391.392 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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