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| SMILES: | S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C2CCCNC2=O)cc1 |
| InChI: | InChI=1/C17H19N5O4S/c1-11-8-10-19-17(20-11)22-27(25,26)13-6-4-12(5-7-13)21-16(24)14-3-2-9-18-15(14)23/h4-8,10,14H,2-3,9H2,1H3,(H,18,23)(H,21,24)(H,19,20,22)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.4172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.436 g/mol | logS: -3.54823 | SlogP: 1.05052 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0774688 | Sterimol/B1: 2.30574 | Sterimol/B2: 2.9503 | Sterimol/B3: 4.99968 | |||
| Sterimol/B4: 8.43264 | Sterimol/L: 17.7848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.1 | Positive charged surface: 406.44 | Negative charged surface: 218.66 | Volume: 336.25 | |||
| Hydrophobic surface: 424.49 | Hydrophilic surface: 200.61 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
