MMsINC Database Search


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MMsINC code: MMs02103738

Type: Neutral
Formula: C₁₈H₁₄ClNO₂S

SMILES:

Clc1ccc(NC(=O)c2sc(cc2)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H14ClNO2S/c1-22-15-8-2-12(3-9-15)16-10-11-17(23-16)18(21)20-14-6-4-13(19)5-7-14/h2-11H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8116 kcal/mol

Physical Properties
Molecular Weight: 343.834 g/mol	logS: -6.34139	SlogP: 5.3294	Reactive groups: 0

Topological Properties
Globularity: 0.00699895	Sterimol/B1: 2.5697	Sterimol/B2: 2.63639	Sterimol/B3: 3.95471
Sterimol/B4: 4.81978	Sterimol/L: 21.3039

Surface and Volume Properties
Accessible surface: 587.185	Positive charged surface: 283.397	Negative charged surface: 303.787	Volume: 310.5
Hydrophobic surface: 536.599	Hydrophilic surface: 50.586

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.