Type: Neutral
Formula: C23H28N2O3S
SMILES: |
S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCc2c1cccc2)Cc1ccccc1 |
InChI: |
InChI=1/C23H28N2O3S/c26-23(24-22-14-6-11-19-10-4-5-13-21(19)22)20-12-7-15-25(16-20)29(27,28)17-18-8-2-1-3-9-18/h1-5,8-10,13,20,22H,6-7,11-12,14-17H2,(H,24,26)/t20-,22-/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 412.554 g/mol | logS: -4.39267 | SlogP: 3.78407 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.0323431 | Sterimol/B1: 3.32535 | Sterimol/B2: 3.48489 | Sterimol/B3: 3.9177 |
Sterimol/B4: 7.92001 | Sterimol/L: 19.3416 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 687.122 | Positive charged surface: 436.92 | Negative charged surface: 250.202 | Volume: 396.25 |
Hydrophobic surface: 616.397 | Hydrophilic surface: 70.725 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 2 | | | |
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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. | | | |