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| SMILES: | S(=O)(=O)(N1CCC(CC1)C(=O)NCC[NH+]1CCCCC1C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C23H32N4O3S/c1-18-6-2-3-14-26(18)17-13-25-23(28)20-10-15-27(16-11-20)31(29,30)21-9-4-7-19-8-5-12-24-22(19)21/h4-5,7-9,12,18,20H,2-3,6,10-11,13-17H2,1H3,(H,25,28)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.949 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.608 g/mol | logS: -3.32327 | SlogP: 1.209 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0533292 | Sterimol/B1: 3.20225 | Sterimol/B2: 3.25742 | Sterimol/B3: 5.46072 | |||
| Sterimol/B4: 7.53451 | Sterimol/L: 20.3209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.657 | Positive charged surface: 525.926 | Negative charged surface: 206.573 | Volume: 433.75 | |||
| Hydrophobic surface: 605.124 | Hydrophilic surface: 132.533 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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