MMsINC Database Search


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MMsINC code: MMs00620901

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1ccccc1O

InChI:

InChI=1/C14H11ClN2O2S/c15-10-7-5-9(6-8-10)13(19)17-14(20)16-11-3-1-2-4-12(11)18/h1-8,18H,(H2,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.913 kcal/mol

Physical Properties
Molecular Weight: 306.773 g/mol	logS: -5.1907	SlogP: 3.1724	Reactive groups: 0

Topological Properties
Globularity: 0.0230167	Sterimol/B1: 2.26647	Sterimol/B2: 2.81276	Sterimol/B3: 3.39852
Sterimol/B4: 5.50594	Sterimol/L: 17.5557

Surface and Volume Properties
Accessible surface: 513.433	Positive charged surface: 238.597	Negative charged surface: 274.836	Volume: 262.375
Hydrophobic surface: 363.984	Hydrophilic surface: 149.449

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.