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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1[nH]nc(c1)-c1cc(C)c(cc1 O)C |
| InChI: | InChI=1/C19H20N4O4S/c1-11-7-15(18(24)8-12(11)2)16-9-17(23-22-16)19(25)21-10-13-3-5-14(6-4-13)28(20,26)27/h3-9H,10H2,1-2H3,(H5,20,21,22,23,24,25,26,27)/p-1 |
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Potential Energy Epot(MMFF94)=42.6621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.451 g/mol | logS: -5.11994 | SlogP: 2.56714 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0256839 | Sterimol/B1: 2.21711 | Sterimol/B2: 3.49913 | Sterimol/B3: 4.0709 | |||
| Sterimol/B4: 7.52787 | Sterimol/L: 21.4268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.972 | Positive charged surface: 346.196 | Negative charged surface: 316.775 | Volume: 354.875 | |||
| Hydrophobic surface: 414.963 | Hydrophilic surface: 248.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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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