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| SMILES: | S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCc1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C21H25N3O4S/c25-20(22-14-13-17-8-3-1-4-9-17)21(26)23-16-18-10-7-15-24(18)29(27,28)19-11-5-2-6-12-19/h1-6,8-9,11-12,18H,7,10,13-16H2,(H,22,25)(H,23,26)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.0248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.514 g/mol | logS: -4.02533 | SlogP: 1.31477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0424726 | Sterimol/B1: 3.63465 | Sterimol/B2: 4.49922 | Sterimol/B3: 5.32824 | |||
| Sterimol/B4: 6.4145 | Sterimol/L: 19.933 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.733 | Positive charged surface: 420.538 | Negative charged surface: 278.196 | Volume: 386.375 | |||
| Hydrophobic surface: 549.423 | Hydrophilic surface: 149.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.