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| SMILES: | S=C(Nc1cc(NC(=O)CC(NCCCOC)C(O)=O)ccc1)NCC=C |
| InChI: | InChI=1/C18H26N4O4S/c1-3-8-20-18(27)22-14-7-4-6-13(11-14)21-16(23)12-15(17(24)25)19-9-5-10-26-2/h3-4,6-7,11,15,19H,1,5,8-10,12H2,2H3,(H,21,23)(H,24,25)(H2,20,22,27)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.0743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.496 g/mol | logS: -3.33226 | SlogP: 1.5669 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0907847 | Sterimol/B1: 2.08054 | Sterimol/B2: 3.08018 | Sterimol/B3: 5.50846 | |||
| Sterimol/B4: 11.4197 | Sterimol/L: 16.3525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.809 | Positive charged surface: 499.685 | Negative charged surface: 232.124 | Volume: 372.875 | |||
| Hydrophobic surface: 443.577 | Hydrophilic surface: 288.232 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.