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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCCCN(CC)c1ccccc1)c1nc[nH]c1 |
| InChI: | InChI=1/C20H29N5O3S/c1-2-24(18-9-4-3-5-10-18)12-7-11-22-20(26)17-8-6-13-25(15-17)29(27,28)19-14-21-16-23-19/h3-5,9-10,14,16-17H,2,6-8,11-13,15H2,1H3,(H,21,23)(H,22,26)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.55 g/mol | logS: -2.94608 | SlogP: 1.8432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0492854 | Sterimol/B1: 2.1368 | Sterimol/B2: 3.67394 | Sterimol/B3: 4.29845 | |||
| Sterimol/B4: 7.79874 | Sterimol/L: 21.1472 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.322 | Positive charged surface: 492.805 | Negative charged surface: 225.517 | Volume: 399.125 | |||
| Hydrophobic surface: 526.714 | Hydrophilic surface: 191.608 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: no related molecules available.