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| SMILES: | S=C(NC1CC1)NCCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O |
| InChI: | InChI=1/C19H24N4O3S/c24-18(25)12-3-6-16-15(10-12)22-17(23(16)11-14-2-1-9-26-14)7-8-20-19(27)21-13-4-5-13/h3,6,10,13-14H,1-2,4-5,7-9,11H2,(H,24,25)(H2,20,21,27)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.0219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.492 g/mol | logS: -4.01267 | SlogP: 2.34887 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0601746 | Sterimol/B1: 2.90121 | Sterimol/B2: 4.47833 | Sterimol/B3: 4.64408 | |||
| Sterimol/B4: 8.28827 | Sterimol/L: 19.1567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.807 | Positive charged surface: 450.265 | Negative charged surface: 231.541 | Volume: 367.375 | |||
| Hydrophobic surface: 420.976 | Hydrophilic surface: 260.831 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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