MMsINC Database Search


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MMsINC code: MMs01358295

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1cccc1CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H20N2O3S/c1-2-26-18-11-9-17(10-12-18)23-21(25)15-5-7-16(8-6-15)22-20(24)14-19-4-3-13-27-19/h3-13H,2,14H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.845 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.57059	SlogP: 4.58027	Reactive groups: 0

Topological Properties
Globularity: 0.0145683	Sterimol/B1: 3.07143	Sterimol/B2: 3.33444	Sterimol/B3: 3.91261
Sterimol/B4: 6.21728	Sterimol/L: 22.0863

Surface and Volume Properties
Accessible surface: 684.043	Positive charged surface: 393.369	Negative charged surface: 290.674	Volume: 360.875
Hydrophobic surface: 577.32	Hydrophilic surface: 106.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.