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| SMILES: | S(CCC(N1C=Nc2c(cccc2)C1=O)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C18H21N3O6S/c1-28-9-8-14(16(24)20-13(18(26)27)6-7-15(22)23)21-10-19-12-5-3-2-4-11(12)17(21)25/h2-5,10,13-14H,6-9H2,1H3,(H,20,24)(H,22,23)(H,26,27)/p-2/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.4045 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.431 g/mol | logS: -3.94423 | SlogP: -1.3113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157829 | Sterimol/B1: 2.46484 | Sterimol/B2: 4.5488 | Sterimol/B3: 5.39194 | |||
| Sterimol/B4: 10.3217 | Sterimol/L: 16.2575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.368 | Positive charged surface: 319.812 | Negative charged surface: 329.557 | Volume: 357.5 | |||
| Hydrophobic surface: 359.936 | Hydrophilic surface: 289.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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