MMsINC Database Search


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MMsINC code: MMs03179935

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(C)c(OCC(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H26N2O4S/c1-14(2)22-27(24,25)18-9-10-19(16(4)11-18)26-13-20(23)21-12-17-7-5-15(3)6-8-17/h5-11,14,22H,12-13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4611 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.50252	SlogP: 2.95174	Reactive groups: 0

Topological Properties
Globularity: 0.0496564	Sterimol/B1: 2.43215	Sterimol/B2: 4.17279	Sterimol/B3: 4.5584
Sterimol/B4: 7.21444	Sterimol/L: 21.5595

Surface and Volume Properties
Accessible surface: 700.706	Positive charged surface: 426.855	Negative charged surface: 273.851	Volume: 373.5
Hydrophobic surface: 526.274	Hydrophilic surface: 174.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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.