MMsINC Database Search


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MMsINC code: MMs02723860

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃S

SMILES:

Clc1ccccc1\C=C/1\Sc2n(c3cc(OCC)c(OCC)cc3n2)C\1=O

InChI:

InChI=1/C20H17ClN2O3S/c1-3-25-16-10-14-15(11-17(16)26-4-2)23-19(24)18(27-20(23)22-14)9-12-7-5-6-8-13(12)21/h5-11H,3-4H2,1-2H3/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.424 kcal/mol

Physical Properties
Molecular Weight: 400.886 g/mol	logS: -7.09091	SlogP: 5.2741	Reactive groups: 0

Topological Properties
Globularity: 0.0100737	Sterimol/B1: 2.54109	Sterimol/B2: 2.74816	Sterimol/B3: 2.9504
Sterimol/B4: 8.97676	Sterimol/L: 18.9151

Surface and Volume Properties
Accessible surface: 660.055	Positive charged surface: 360.002	Negative charged surface: 300.053	Volume: 352.125
Hydrophobic surface: 522.406	Hydrophilic surface: 137.649

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.