MMsINC Database Search


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MMsINC code: MMs01469015

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S(=O)(=O)(N(Cc1cc(OC)c(OCC)cc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H23NO4S/c1-4-26-20-12-9-16(13-21(20)25-3)15-22(2)27(23,24)19-11-10-17-7-5-6-8-18(17)14-19/h5-14H,4,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7529 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -5.37219	SlogP: 4.3342	Reactive groups: 0

Topological Properties
Globularity: 0.0429925	Sterimol/B1: 3.44357	Sterimol/B2: 4.26058	Sterimol/B3: 4.41948
Sterimol/B4: 5.8851	Sterimol/L: 20.2253

Surface and Volume Properties
Accessible surface: 647.802	Positive charged surface: 420.962	Negative charged surface: 216.611	Volume: 367.375
Hydrophobic surface: 558.715	Hydrophilic surface: 89.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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.