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| SMILES: | Sc1nc(C2=NC(=S)NC(=C2CC(O)=O)c2ccccc2)c(CC(O)=O)c(n1)-c1cccc c1 |
| InChI: | InChI=1/C24H18N4O4S2/c29-17(30)11-15-19(13-7-3-1-4-8-13)25-23(33)27-21(15)22-16(12-18(31)32)20(26-24(34)28-22)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,29,30)(H,31,32)(H,25,27,33)(H,26,28,34) |
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Potential Energy Epot(MMFF94)=110.421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.564 g/mol | logS: -8.72506 | SlogP: 3.62257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.061633 | Sterimol/B1: 3.02745 | Sterimol/B2: 4.2814 | Sterimol/B3: 6.60704 | |||
| Sterimol/B4: 6.6721 | Sterimol/L: 18.9932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.688 | Positive charged surface: 340.763 | Negative charged surface: 345.141 | Volume: 424 | |||
| Hydrophobic surface: 400.084 | Hydrophilic surface: 288.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
