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| SMILES: | S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)\N=C/1\N2C(=Nc3n(ncc\13)-c1 ccccc1)CCCCC2 |
| InChI: | InChI=1/C27H30N6O3S/c1-3-31(4-2)37(35,36)22-16-14-20(15-17-22)27(34)30-25-23-19-28-33(21-11-7-5-8-12-21)26(23)29-24-13-9-6-10-18-32(24)25/h5,7-8,11-12,14-17,19H,3-4,6,9-10,13,18H2,1-2H3/b30-25+ |
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Potential Energy Epot(MMFF94)=157.694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.642 g/mol | logS: -6.00466 | SlogP: 4.4094 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152563 | Sterimol/B1: 2.7351 | Sterimol/B2: 6.16342 | Sterimol/B3: 7.37564 | |||
| Sterimol/B4: 7.78929 | Sterimol/L: 16.82 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.27 | Positive charged surface: 456.601 | Negative charged surface: 304.669 | Volume: 480.125 | |||
| Hydrophobic surface: 604.38 | Hydrophilic surface: 156.89 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.