MMsINC Database Search


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MMsINC code: MMs00219420

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(C(=O)CC)C1c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O4S/c1-4-19(23)21-13-14-22(20(21)16-7-9-17(26-3)10-8-16)27(24,25)18-11-5-15(2)6-12-18/h5-12,20H,4,13-14H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5094 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.89592	SlogP: 3.04082	Reactive groups: 0

Topological Properties
Globularity: 0.17361	Sterimol/B1: 2.31576	Sterimol/B2: 2.49916	Sterimol/B3: 6.24932
Sterimol/B4: 10.6747	Sterimol/L: 16.1451

Surface and Volume Properties
Accessible surface: 644.302	Positive charged surface: 421.426	Negative charged surface: 222.876	Volume: 367.375
Hydrophobic surface: 542.336	Hydrophilic surface: 101.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.