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| SMILES: | S1C2C(N=C1Nc1cc(ccc1C)C(=O)NCCNC(=O)C)CS(=O)(=O)C2 |
| InChI: | InChI=1/C17H22N4O4S2/c1-10-3-4-12(16(23)19-6-5-18-11(2)22)7-13(10)20-17-21-14-8-27(24,25)9-15(14)26-17/h3-4,7,14-15H,5-6,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=66.7956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.519 g/mol | logS: -3.62496 | SlogP: 0.54122 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0323233 | Sterimol/B1: 2.17952 | Sterimol/B2: 3.58138 | Sterimol/B3: 3.75848 | |||
| Sterimol/B4: 9.75918 | Sterimol/L: 19.9084 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.205 | Positive charged surface: 402.76 | Negative charged surface: 272.445 | Volume: 357.125 | |||
| Hydrophobic surface: 443.053 | Hydrophilic surface: 232.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.