MMsINC Database Search


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MMsINC code: MMs03909399

Type: Neutral
Formula: C₂₁H₁₄ClNO₂S

SMILES:

Clc1ccccc1CN1c2c(cccc2)\C(=C\C(=O)c2sccc2)\C1=O

InChI:

InChI=1/C21H14ClNO2S/c22-17-8-3-1-6-14(17)13-23-18-9-4-2-7-15(18)16(21(23)25)12-19(24)20-10-5-11-26-20/h1-12H,13H2/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.98 kcal/mol

Physical Properties
Molecular Weight: 379.867 g/mol	logS: -6.5269	SlogP: 5.481	Reactive groups: 1

Topological Properties
Globularity: 0.0871648	Sterimol/B1: 2.70969	Sterimol/B2: 4.79426	Sterimol/B3: 5.27231
Sterimol/B4: 6.3563	Sterimol/L: 16.2204

Surface and Volume Properties
Accessible surface: 589.383	Positive charged surface: 268.873	Negative charged surface: 320.51	Volume: 339.375
Hydrophobic surface: 540.602	Hydrophilic surface: 48.781

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.