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| SMILES: | s1c2c(CCCC2)c(C(=O)NCC)c1NC(=O)c1ccccc1[N+](=O)[O-] |
| InChI: | InChI=1/C18H19N3O4S/c1-2-19-17(23)15-12-8-4-6-10-14(12)26-18(15)20-16(22)11-7-3-5-9-13(11)21(24)25/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,19,23)(H,20,22) |
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Potential Energy Epot(MMFF94)=87.9308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.433 g/mol | logS: -5.67226 | SlogP: 3.53704 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0555096 | Sterimol/B1: 2.47982 | Sterimol/B2: 2.91123 | Sterimol/B3: 4.26689 | |||
| Sterimol/B4: 10.1531 | Sterimol/L: 16.1205 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.305 | Positive charged surface: 368.45 | Negative charged surface: 249.856 | Volume: 330.5 | |||
| Hydrophobic surface: 466.1 | Hydrophilic surface: 152.205 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.