MMsINC Database Search


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MMsINC code: MMs00986379

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H19ClN2O2S/c1-13-3-5-14(6-4-13)11-22-19(24)12-26-18-10-20(25)23(2)17-8-7-15(21)9-16(17)18/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8437 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -6.31531	SlogP: 4.28172	Reactive groups: 0

Topological Properties
Globularity: 0.0237011	Sterimol/B1: 3.61399	Sterimol/B2: 3.62557	Sterimol/B3: 3.75383
Sterimol/B4: 7.43249	Sterimol/L: 20.1762

Surface and Volume Properties
Accessible surface: 658.594	Positive charged surface: 360.424	Negative charged surface: 298.17	Volume: 357.625
Hydrophobic surface: 535.669	Hydrophilic surface: 122.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.