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| SMILES: | S1C2C(N=C1Nc1cc(ccc1)C(=O)NCCNC(=O)C)CS(=O)(=O)C2 |
| InChI: | InChI=1/C16H20N4O4S2/c1-10(21)17-5-6-18-15(22)11-3-2-4-12(7-11)19-16-20-13-8-26(23,24)9-14(13)25-16/h2-4,7,13-14H,5-6,8-9H2,1H3,(H,17,21)(H,18,22)(H,19,20)/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=65.5205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.492 g/mol | logS: -3.46449 | SlogP: 0.2328 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0288675 | Sterimol/B1: 3.23708 | Sterimol/B2: 3.38108 | Sterimol/B3: 3.90626 | |||
| Sterimol/B4: 7.97509 | Sterimol/L: 19.9926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.358 | Positive charged surface: 387.615 | Negative charged surface: 260.743 | Volume: 338.875 | |||
| Hydrophobic surface: 410.877 | Hydrophilic surface: 237.481 | |||||
| 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.