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| SMILES: | S(=O)(=O)(NCCCC=1C(=O)N=C(NC=1C)N)c1ccc(cc1)C(=O)[O-] |
| InChI: | InChI=1/C15H18N4O5S/c1-9-12(13(20)19-15(16)18-9)3-2-8-17-25(23,24)11-6-4-10(5-7-11)14(21)22/h4-7,17H,2-3,8H2,1H3,(H,21,22)(H3,16,18,19,20)/p-1 |
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Potential Energy Epot(MMFF94)=-16.0507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.39 g/mol | logS: -2.87542 | SlogP: -1.1729 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0728903 | Sterimol/B1: 3.28518 | Sterimol/B2: 3.55987 | Sterimol/B3: 4.07523 | |||
| Sterimol/B4: 7.38549 | Sterimol/L: 16.4179 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.014 | Positive charged surface: 313.654 | Negative charged surface: 287.36 | Volume: 311.75 | |||
| Hydrophobic surface: 266.512 | Hydrophilic surface: 334.502 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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