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| SMILES: | S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)Cc1occc1)NCCC[NH+]1CCOCC1 |
| InChI: | InChI=1/C25H32N4O5S/c1-31-22-14-18-13-19(24(30)27-21(18)15-23(22)32-2)16-29(17-20-5-3-10-34-20)25(35)26-6-4-7-28-8-11-33-12-9-28/h3,5,10,13-15H,4,6-9,11-12,16-17H2,1-2H3,(H,26,35)(H,27,30)/p+1 |
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Potential Energy Epot(MMFF94)=79.9731 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.628 g/mol | logS: -5.57314 | SlogP: 1.5806 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679097 | Sterimol/B1: 2.45523 | Sterimol/B2: 4.45507 | Sterimol/B3: 5.63101 | |||
| Sterimol/B4: 12.4038 | Sterimol/L: 21.1661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 830.015 | Positive charged surface: 616.659 | Negative charged surface: 213.356 | Volume: 481.875 | |||
| Hydrophobic surface: 654.418 | Hydrophilic surface: 175.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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