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| SMILES: | S(CC(=O)NC1CC(N(CC1)C(=O)CCC(=O)[O-])C(=O)NC(Cc1ccc(OC)cc1)C (=O)N)C |
| InChI: | InChI=1/C23H32N4O7S/c1-34-16-5-3-14(4-6-16)11-17(22(24)32)26-23(33)18-12-15(25-19(28)13-35-2)9-10-27(18)20(29)7-8-21(30)31/h3-6,15,17-18H,7-13H2,1-2H3,(H2,24,32)(H,25,28)(H,26,33)(H,30,31)/p-1/t15-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.1973 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.588 g/mol | logS: -3.72496 | SlogP: -1.42333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.163211 | Sterimol/B1: 2.27757 | Sterimol/B2: 2.45018 | Sterimol/B3: 7.47853 | |||
| Sterimol/B4: 11.696 | Sterimol/L: 18.4646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.374 | Positive charged surface: 463.977 | Negative charged surface: 283.396 | Volume: 463.5 | |||
| Hydrophobic surface: 462.635 | Hydrophilic surface: 284.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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