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| SMILES: | S=C1NC(=O)C(C2[NH2+]CCc3c2[nH]c2c3cc(OC)cc2)C(=O)N1CCCC |
| InChI: | InChI=1/C20H24N4O3S/c1-3-4-9-24-19(26)15(18(25)23-20(24)28)17-16-12(7-8-21-17)13-10-11(27-2)5-6-14(13)22-16/h5-6,10,15,17,21-22H,3-4,7-9H2,1-2H3,(H,23,25,28)/p+1/t15-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=3.73664 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.511 g/mol | logS: -4.66328 | SlogP: 1.09217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156808 | Sterimol/B1: 2.52888 | Sterimol/B2: 3.81466 | Sterimol/B3: 6.49778 | |||
| Sterimol/B4: 8.78389 | Sterimol/L: 17.5975 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.524 | Positive charged surface: 458.974 | Negative charged surface: 200.922 | Volume: 373 | |||
| Hydrophobic surface: 449.874 | Hydrophilic surface: 215.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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