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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)NCC2CC[NH2+]CC2)cc1 |
| InChI: | InChI=1/C17H22N6O3S/c24-17(21-12-13-6-10-18-11-7-13)22-14-2-4-15(5-3-14)27(25,26)23-16-19-8-1-9-20-16/h1-5,8-9,13,18H,6-7,10-12H2,(H,19,20,23)(H2,21,22,24)/p+1 |
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Potential Energy Epot(MMFF94)=-39.5173 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.476 g/mol | logS: -2.96589 | SlogP: 0.3723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.069212 | Sterimol/B1: 2.50915 | Sterimol/B2: 3.08599 | Sterimol/B3: 4.95443 | |||
| Sterimol/B4: 7.46817 | Sterimol/L: 17.2683 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.402 | Positive charged surface: 474.413 | Negative charged surface: 178.989 | Volume: 356.125 | |||
| Hydrophobic surface: 427.757 | Hydrophilic surface: 225.645 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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