MMsINC Database Search


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MMsINC code: MMs03854016

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)\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)9-12-5-7-13(21)8-6-12/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)=116.414 kcal/mol

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

Topological Properties
Globularity: 0.0102878	Sterimol/B1: 2.46641	Sterimol/B2: 2.54336	Sterimol/B3: 2.77845
Sterimol/B4: 8.99891	Sterimol/L: 20.0443

Surface and Volume Properties
Accessible surface: 668.139	Positive charged surface: 363.235	Negative charged surface: 304.905	Volume: 355
Hydrophobic surface: 529.497	Hydrophilic surface: 138.642

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.