MMsINC Database Search


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MMsINC code: MMs01016804

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NC(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-4-15(3)21-20(23)17-7-10-19-16(13-17)11-12-22(19)26(24,25)18-8-5-14(2)6-9-18/h5-10,13,15H,4,11-12H2,1-3H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2996 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.78241	SlogP: 3.27469	Reactive groups: 0

Topological Properties
Globularity: 0.0633838	Sterimol/B1: 2.6455	Sterimol/B2: 3.06238	Sterimol/B3: 5.2011
Sterimol/B4: 8.64313	Sterimol/L: 17.0151

Surface and Volume Properties
Accessible surface: 632.65	Positive charged surface: 385.074	Negative charged surface: 247.575	Volume: 357.875
Hydrophobic surface: 506.079	Hydrophilic surface: 126.571

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.