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| SMILES: | S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1cc3c(nc(N4CCN(CC4)c4ncccn4)cc3C) cc1)cccc2)C |
| InChI: | InChI=1/C29H31N7O3S/c1-20-16-27(34-12-14-35(15-13-34)29-30-10-5-11-31-29)33-25-9-8-23(18-24(20)25)32-28(37)26-17-21-6-3-4-7-22(21)19-36(26)40(2,38)39/h3-11,16,18,26H,12-15,17,19H2,1-2H3,(H,32,37)/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=223.758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 557.679 g/mol | logS: -6.0991 | SlogP: 3.25119 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0371781 | Sterimol/B1: 2.16898 | Sterimol/B2: 4.76097 | Sterimol/B3: 5.03707 | |||
| Sterimol/B4: 8.21377 | Sterimol/L: 26.4817 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 858.554 | Positive charged surface: 591.881 | Negative charged surface: 261.363 | Volume: 510.875 | |||
| Hydrophobic surface: 721.571 | Hydrophilic surface: 136.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.