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| SMILES: | S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)NCCCCCC(=O)[O-])C1=S |
| InChI: | InChI=1/C18H20N2O4S2/c21-15(19-10-6-2-5-9-16(22)23)12-20-17(24)14(26-18(20)25)11-13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,19,21)(H,22,23)/p-1/b14-11- |
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Potential Energy Epot(MMFF94)=28.0466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.492 g/mol | logS: -5.15404 | SlogP: 1.3143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0225342 | Sterimol/B1: 3.49262 | Sterimol/B2: 4.03057 | Sterimol/B3: 4.68604 | |||
| Sterimol/B4: 5.73421 | Sterimol/L: 23.2809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.695 | Positive charged surface: 368.483 | Negative charged surface: 311.211 | Volume: 354.625 | |||
| Hydrophobic surface: 400.501 | Hydrophilic surface: 279.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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