MMsINC Database Search


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MMsINC code: MMs00863488

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2O3S/c1-16(17-8-4-2-5-9-17)21-20(23)18-12-14-22(15-13-18)26(24,25)19-10-6-3-7-11-19/h2-11,16,18H,12-15H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1948 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -3.87498	SlogP: 3.0602	Reactive groups: 0

Topological Properties
Globularity: 0.050728	Sterimol/B1: 2.42258	Sterimol/B2: 2.57006	Sterimol/B3: 5.38814
Sterimol/B4: 6.70492	Sterimol/L: 18.5527

Surface and Volume Properties
Accessible surface: 639.628	Positive charged surface: 373.725	Negative charged surface: 265.903	Volume: 355.5
Hydrophobic surface: 539.138	Hydrophilic surface: 100.49

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.