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| SMILES: | s1ccnc1NS(=O)(=O)c1ccc(NC(=O)NCC2CC[NH2+]CC2)cc1 |
| InChI: | InChI=1/C16H21N5O3S2/c22-15(19-11-12-5-7-17-8-6-12)20-13-1-3-14(4-2-13)26(23,24)21-16-18-9-10-25-16/h1-4,9-10,12,17H,5-8,11H2,(H,18,21)(H2,19,20,22)/p+1 |
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Potential Energy Epot(MMFF94)=-26.7133 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.516 g/mol | logS: -2.93266 | SlogP: 1.0388 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0512894 | Sterimol/B1: 3.9424 | Sterimol/B2: 4.42458 | Sterimol/B3: 4.43396 | |||
| Sterimol/B4: 5.43213 | Sterimol/L: 18.562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.589 | Positive charged surface: 427.45 | Negative charged surface: 217.138 | Volume: 349.25 | |||
| Hydrophobic surface: 435.045 | Hydrophilic surface: 209.544 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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Ions/Tautomers related molecules
