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| SMILES: | S(CC(=O)NC1CC(N(C1)C(=O)CCCC(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(= O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C24H33N5O8S/c1-27-8-4-5-16(27)22(33)26-15-10-18(24(36)37)29(12-15)21(32)7-3-6-20(31)28-11-14(9-17(28)23(34)35)25-19(30)13-38-2/h4-5,8,14-15,17-18H,3,6-7,9-13H2,1-2H3,(H,25,30)(H,26,33)(H,34,35)(H,36,37)/p-2/t14-,15-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.9485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 549.605 g/mol | logS: -2.49818 | SlogP: -2.7976 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.038472 | Sterimol/B1: 2.90937 | Sterimol/B2: 3.20207 | Sterimol/B3: 5.99664 | |||
| Sterimol/B4: 11.3165 | Sterimol/L: 19.6728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 897.598 | Positive charged surface: 525.018 | Negative charged surface: 372.58 | Volume: 493.375 | |||
| Hydrophobic surface: 532.234 | Hydrophilic surface: 365.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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