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| SMILES: | S(C)c1ccc(cc1)C1=NNCC1NC(Cc1nc[nH]c1)C(=O)[O-] |
| InChI: | InChI=1/C16H19N5O2S/c1-24-12-4-2-10(3-5-12)15-14(8-19-21-15)20-13(16(22)23)6-11-7-17-9-18-11/h2-5,7,9,13-14,19-20H,6,8H2,1H3,(H,17,18)(H,22,23)/p-1/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=97.802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.419 g/mol | logS: -3.26183 | SlogP: -0.24173 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157938 | Sterimol/B1: 2.90857 | Sterimol/B2: 4.22332 | Sterimol/B3: 4.44347 | |||
| Sterimol/B4: 5.8386 | Sterimol/L: 14.7231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.339 | Positive charged surface: 323.389 | Negative charged surface: 207.951 | Volume: 316.875 | |||
| Hydrophobic surface: 317.246 | Hydrophilic surface: 214.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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