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| SMILES: | S(CC(=O)NC1CCCCC1C)c1nnc(n1Cc1ccccc1)-c1ccoc1C |
| InChI: | InChI=1/C23H28N4O2S/c1-16-8-6-7-11-20(16)24-21(28)15-30-23-26-25-22(19-12-13-29-17(19)2)27(23)14-18-9-4-3-5-10-18/h3-5,9-10,12-13,16,20H,6-8,11,14-15H2,1-2H3,(H,24,28)/t16-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.5519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.569 g/mol | logS: -7.71161 | SlogP: 4.94822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0831271 | Sterimol/B1: 2.12061 | Sterimol/B2: 2.2137 | Sterimol/B3: 6.25098 | |||
| Sterimol/B4: 8.56762 | Sterimol/L: 18.5257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.389 | Positive charged surface: 433.139 | Negative charged surface: 282.25 | Volume: 414.25 | |||
| Hydrophobic surface: 590.278 | Hydrophilic surface: 125.111 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.