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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1cc(nc2nc(cnc12)C)NC(OCC)=O |
| InChI: | InChI=1/C19H22N6O4S/c1-3-29-19(26)25-16-10-15(17-18(24-16)23-12(2)11-22-17)21-9-8-13-4-6-14(7-5-13)30(20,27)28/h4-7,10-11H,3,8-9H2,1-2H3,(H4,20,21,23,24,25,26,27,28)/p-1 |
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Potential Energy Epot(MMFF94)=74.6735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.481 g/mol | logS: -4.24316 | SlogP: 2.52779 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0313164 | Sterimol/B1: 2.05013 | Sterimol/B2: 3.59224 | Sterimol/B3: 3.70714 | |||
| Sterimol/B4: 12.9998 | Sterimol/L: 18.8428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.922 | Positive charged surface: 456.298 | Negative charged surface: 282.624 | Volume: 385.125 | |||
| Hydrophobic surface: 470.89 | Hydrophilic surface: 268.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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