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| SMILES: | S(=O)(=O)(n1cc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)N1CCCC1C(OC)=O)c1 ccc(cc1)C |
| InChI: | InChI=1/C24H32N4O7S/c1-16-8-10-18(11-9-16)36(32,33)27-14-17(25-15-27)13-19(26-23(31)35-24(2,3)4)21(29)28-12-6-7-20(28)22(30)34-5/h8-11,14-15,19-20H,6-7,12-13H2,1-5H3,(H,26,31)/t19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=127.456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 520.607 g/mol | logS: -4.85008 | SlogP: 2.02829 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154991 | Sterimol/B1: 2.83111 | Sterimol/B2: 5.97383 | Sterimol/B3: 7.55839 | |||
| Sterimol/B4: 8.5521 | Sterimol/L: 18.8059 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 826.038 | Positive charged surface: 563.241 | Negative charged surface: 262.797 | Volume: 473.125 | |||
| Hydrophobic surface: 633.783 | Hydrophilic surface: 192.255 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.