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| SMILES: | S(=O)([O-])(=[NH])c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc([N+](=O)[O-] )cc1 |
| InChI: | InChI=1/C18H16N3O4S/c19-26(24,25)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(7-5-11)21(22)23/h1-2,4-10,14-15,18,20H,3H2,(H-,19,24,25)/q-1/t14-,15+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.0214 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.409 g/mol | logS: -4.66181 | SlogP: 3.4884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177488 | Sterimol/B1: 3.02715 | Sterimol/B2: 5.19348 | Sterimol/B3: 5.22024 | |||
| Sterimol/B4: 5.3273 | Sterimol/L: 16.3841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.204 | Positive charged surface: 266.05 | Negative charged surface: 293.155 | Volume: 320.125 | |||
| Hydrophobic surface: 334.162 | Hydrophilic surface: 225.042 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 0 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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