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| SMILES: | S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C24H31N3O4S/c1-17(2)13-20(22(25)28)26-23(29)21(16-32-15-19-11-7-4-8-12-19)27-24(30)31-14-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)/t20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.3289 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.595 g/mol | logS: -6.37816 | SlogP: 3.7638 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0813421 | Sterimol/B1: 2.27912 | Sterimol/B2: 5.33512 | Sterimol/B3: 6.1486 | |||
| Sterimol/B4: 10.7492 | Sterimol/L: 18.6275 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 824.95 | Positive charged surface: 507.316 | Negative charged surface: 317.634 | Volume: 447 | |||
| Hydrophobic surface: 586.964 | Hydrophilic surface: 237.986 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.