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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)=80.1451 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: 0.0237225 | Sterimol/B1: 2.13391 | Sterimol/B2: 3.27224 | Sterimol/B3: 3.29174 | |||
| Sterimol/B4: 10.5291 | Sterimol/L: 19.5166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.075 | Positive charged surface: 398.391 | Negative charged surface: 273.684 | Volume: 355.5 | |||
| Hydrophobic surface: 438.453 | Hydrophilic surface: 233.622 | |||||
| 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.