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| SMILES: | S1CC(NC12CCN(S(=O)(=O)\C=C\c1ccccc1)CC2)C(=O)NC(CC)C |
| InChI: | InChI=1/C20H29N3O3S2/c1-3-16(2)21-19(24)18-15-27-20(22-18)10-12-23(13-11-20)28(25,26)14-9-17-7-5-4-6-8-17/h4-9,14,16,18,22H,3,10-13,15H2,1-2H3,(H,21,24)/b14-9+/t16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.5677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.602 g/mol | logS: -4.05981 | SlogP: 2.3989 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0737378 | Sterimol/B1: 2.27661 | Sterimol/B2: 4.43207 | Sterimol/B3: 5.24932 | |||
| Sterimol/B4: 6.83673 | Sterimol/L: 18.7021 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.619 | Positive charged surface: 427.781 | Negative charged surface: 275.838 | Volume: 396.125 | |||
| Hydrophobic surface: 533.31 | Hydrophilic surface: 170.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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