MMsINC Database Search


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MMsINC code: MMs01230974

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(C)c(cc1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-13-5-9-17(10-6-13)24(22,23)20(4)12-18(21)19-16-8-7-14(2)15(3)11-16/h5-11H,12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.611 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.71663	SlogP: 2.87106	Reactive groups: 0

Topological Properties
Globularity: 0.137239	Sterimol/B1: 2.14685	Sterimol/B2: 3.91979	Sterimol/B3: 4.12604
Sterimol/B4: 9.69359	Sterimol/L: 14.3325

Surface and Volume Properties
Accessible surface: 595.208	Positive charged surface: 373.295	Negative charged surface: 221.912	Volume: 331.375
Hydrophobic surface: 506.759	Hydrophilic surface: 88.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.