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| SMILES: | S(CCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCSC)C(=O)[O-])C |
| InChI: | InChI=1/C20H29N3O5S2/c1-29-10-8-15(21-13-24)18(25)23-17(12-14-6-4-3-5-7-14)19(26)22-16(20(27)28)9-11-30-2/h3-7,13,15-17H,8-12H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)/p-1/t15-,16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.1889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.592 g/mol | logS: -4.47749 | SlogP: -0.43063 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.229034 | Sterimol/B1: 2.37303 | Sterimol/B2: 4.17395 | Sterimol/B3: 6.3725 | |||
| Sterimol/B4: 9.62566 | Sterimol/L: 17.2317 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.191 | Positive charged surface: 432.057 | Negative charged surface: 317.134 | Volume: 427.75 | |||
| Hydrophobic surface: 460.416 | Hydrophilic surface: 288.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | ||||
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