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| SMILES: | s1c2cc(NC(=O)C([NH+](C)C)Cc3nc[nH]c3)ccc2nc1SCC(F)F |
| InChI: | InChI=1/C17H19F2N5OS2/c1-24(2)13(5-11-7-20-9-21-11)16(25)22-10-3-4-12-14(6-10)27-17(23-12)26-8-15(18)19/h3-4,6-7,9,13,15H,5,8H2,1-2H3,(H,20,21)(H,22,25)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.6782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.509 g/mol | logS: -4.88334 | SlogP: 2.49077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.031338 | Sterimol/B1: 2.91135 | Sterimol/B2: 3.3627 | Sterimol/B3: 3.92929 | |||
| Sterimol/B4: 8.30382 | Sterimol/L: 18.578 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.877 | Positive charged surface: 416.793 | Negative charged surface: 241.084 | Volume: 358.375 | |||
| Hydrophobic surface: 403.767 | Hydrophilic surface: 254.11 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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