MMsINC Database Search


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MMsINC code: MMs01671357

Type: Neutral
Formula: C₂₀H₁₈ClNO₂S

SMILES:

Clc1ccc(OCC(=O)NC(c2ccc(cc2)C)c2sccc2)cc1

InChI:

InChI=1/C20H18ClNO2S/c1-14-4-6-15(7-5-14)20(18-3-2-12-25-18)22-19(23)13-24-17-10-8-16(21)9-11-17/h2-12,20H,13H2,1H3,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3799 kcal/mol

Physical Properties
Molecular Weight: 371.888 g/mol	logS: -6.15851	SlogP: 5.09002	Reactive groups: 0

Topological Properties
Globularity: 0.0714045	Sterimol/B1: 2.33802	Sterimol/B2: 3.88453	Sterimol/B3: 4.04309
Sterimol/B4: 9.47484	Sterimol/L: 18.9049

Surface and Volume Properties
Accessible surface: 652.609	Positive charged surface: 311.562	Negative charged surface: 341.047	Volume: 344.75
Hydrophobic surface: 609.083	Hydrophilic surface: 43.526

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.