Type: Neutral
Formula: C18H23N3O5S
SMILES: |
S(=O)(=O)(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)CC)c1ccccc1 |
InChI: |
InChI=1/C18H23N3O5S/c1-2-14-18(24)21-9-8-12(10-15(21)17(23)20-14)19-16(22)11-27(25,26)13-6-4-3-5-7-13/h3-7,12,14-15H,2,8-11H2,1H3,(H,19,22)(H,20,23)/t12-,14-,15-/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 393.464 g/mol | logS: -3.16749 | SlogP: -0.1555 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.0307256 | Sterimol/B1: 3.44828 | Sterimol/B2: 3.78975 | Sterimol/B3: 3.89701 |
Sterimol/B4: 5.19023 | Sterimol/L: 21.2882 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 633.364 | Positive charged surface: 388.006 | Negative charged surface: 245.357 | Volume: 348 |
Hydrophobic surface: 431.321 | Hydrophilic surface: 202.043 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 3 | | | |
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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. | | | |