MMsINC Database Search


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MMsINC code: MMs02152668

Type: Neutral
Formula: C₁₉H₁₆ClNO₂S₂

SMILES:

Clc1ccc(NC(=O)CSC=2SC(CC(=O)C=2)c2ccccc2)cc1

InChI:

InChI=1/C19H16ClNO2S2/c20-14-6-8-15(9-7-14)21-18(23)12-24-19-11-16(22)10-17(25-19)13-4-2-1-3-5-13/h1-9,11,17H,10,12H2,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3041 kcal/mol

Physical Properties
Molecular Weight: 389.927 g/mol	logS: -7.06236	SlogP: 5.3959	Reactive groups: 1

Topological Properties
Globularity: 0.0369186	Sterimol/B1: 2.37265	Sterimol/B2: 3.54578	Sterimol/B3: 4.08489
Sterimol/B4: 8.76132	Sterimol/L: 19.0081

Surface and Volume Properties
Accessible surface: 640.231	Positive charged surface: 299.598	Negative charged surface: 340.633	Volume: 344
Hydrophobic surface: 494.909	Hydrophilic surface: 145.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.