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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)CN2N=Cc3c([nH]c4c3cc(cc4)C)C2= O)cc1 |
| InChI: | InChI=1/C19H17N5O4S/c1-11-2-7-16-14(8-11)15-9-21-24(19(26)18(15)23-16)10-17(25)22-12-3-5-13(6-4-12)29(20,27)28/h2-9H,10H2,1H3,(H4,20,21,22,23,25,26,27,28)/p-1 |
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Potential Energy Epot(MMFF94)=82.8406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.434 g/mol | logS: -4.95083 | SlogP: 1.87632 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0552296 | Sterimol/B1: 2.71129 | Sterimol/B2: 3.2209 | Sterimol/B3: 4.67754 | |||
| Sterimol/B4: 7.47322 | Sterimol/L: 20.0725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.986 | Positive charged surface: 327.34 | Negative charged surface: 324.06 | Volume: 353.125 | |||
| Hydrophobic surface: 403.081 | Hydrophilic surface: 253.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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