MMsINC Database Search


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MMsINC code: MMs02933112

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccc(OC)cc1)C)c1ccccc1

InChI:

InChI=1/C18H22N2O4S/c1-20(25(22,23)17-6-4-3-5-7-17)14-18(21)19-13-12-15-8-10-16(24-2)11-9-15/h3-11H,12-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0422 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.35076	SlogP: 1.67457	Reactive groups: 0

Topological Properties
Globularity: 0.0323963	Sterimol/B1: 2.04078	Sterimol/B2: 3.29161	Sterimol/B3: 4.27028
Sterimol/B4: 6.99525	Sterimol/L: 21.2928

Surface and Volume Properties
Accessible surface: 642.012	Positive charged surface: 416.735	Negative charged surface: 225.277	Volume: 342.25
Hydrophobic surface: 536.444	Hydrophilic surface: 105.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.