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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(cc1)C(C)C)c1ccccc1 |
| InChI: | InChI=1/C21H26N2O3S/c1-16(2)18-12-10-17(11-13-18)15-22-21(24)20-9-6-14-23(20)27(25,26)19-7-4-3-5-8-19/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H,22,24)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.5639 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.516 g/mol | logS: -5.29565 | SlogP: 3.5459 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0657014 | Sterimol/B1: 3.63716 | Sterimol/B2: 4.40968 | Sterimol/B3: 5.03516 | |||
| Sterimol/B4: 5.51534 | Sterimol/L: 19.7627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.532 | Positive charged surface: 420.68 | Negative charged surface: 253.852 | Volume: 372.875 | |||
| Hydrophobic surface: 554.351 | Hydrophilic surface: 120.181 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.