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| SMILES: | s1c2CCCc2c2c1ncnc2NC(Cc1c2c([nH]c1)cccc2)C(O)=O |
| InChI: | InChI=1/C20H18N4O2S/c25-20(26)15(8-11-9-21-14-6-2-1-4-12(11)14)24-18-17-13-5-3-7-16(13)27-19(17)23-10-22-18/h1-2,4,6,9-10,15,21H,3,5,7-8H2,(H,25,26)(H,22,23,24)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.4051 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.456 g/mol | logS: -5.34909 | SlogP: 3.76901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.34091 | Sterimol/B1: 2.49254 | Sterimol/B2: 3.48532 | Sterimol/B3: 6.95808 | |||
| Sterimol/B4: 8.99302 | Sterimol/L: 12.9495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.5 | Positive charged surface: 353.653 | Negative charged surface: 208.594 | Volume: 344 | |||
| Hydrophobic surface: 375.388 | Hydrophilic surface: 192.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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
