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| SMILES: | S(=O)([O-])(=[NH])c1cc2C3C(CC=C3)C(N3CC4C(C=CC4)c(c1)c23)c1c cc([N+](=O)[O-])cc1 |
| InChI: | InChI=1/C24H22N3O4S/c25-32(30,31)17-11-21-18-4-1-3-15(18)13-26-23(14-7-9-16(10-8-14)27(28)29)20-6-2-5-19(20)22(12-17)24(21)26/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2,(H-,25,30,31)/q-1/t15-,18-,19-,20+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.4107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.523 g/mol | logS: -5.4641 | SlogP: 4.5562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.368842 | Sterimol/B1: 4.31793 | Sterimol/B2: 5.79744 | Sterimol/B3: 6.24232 | |||
| Sterimol/B4: 6.85949 | Sterimol/L: 16.2038 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.724 | Positive charged surface: 332.703 | Negative charged surface: 320.021 | Volume: 396.625 | |||
| Hydrophobic surface: 406.112 | Hydrophilic surface: 246.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 0 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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