MMsINC Database Search


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MMsINC code: MMs00783928

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

s1c2CCCCc2cc1C(=O)Nc1ccc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C20H22N2O3S/c23-19(18-13-15-3-1-2-4-17(15)26-18)21-16-7-5-14(6-8-16)20(24)22-9-11-25-12-10-22/h5-8,13H,1-4,9-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.444 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.58197	SlogP: 3.35154	Reactive groups: 0

Topological Properties
Globularity: 0.0197633	Sterimol/B1: 2.51266	Sterimol/B2: 2.89939	Sterimol/B3: 3.44354
Sterimol/B4: 5.93608	Sterimol/L: 20.6313

Surface and Volume Properties
Accessible surface: 622.685	Positive charged surface: 430.739	Negative charged surface: 191.946	Volume: 345.375
Hydrophobic surface: 535.406	Hydrophilic surface: 87.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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.