MMsINC Database Search


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MMsINC code: MMs00620792

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NC(=S)Nc1ccccc1O

InChI:

InChI=1/C14H11ClN2O2S/c15-10-5-3-4-9(8-10)13(19)17-14(20)16-11-6-1-2-7-12(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)=117.795 kcal/mol

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

Topological Properties
Globularity: 0.0241033	Sterimol/B1: 2.46017	Sterimol/B2: 2.84869	Sterimol/B3: 3.48237
Sterimol/B4: 6.20096	Sterimol/L: 16.3745

Surface and Volume Properties
Accessible surface: 513.418	Positive charged surface: 238.864	Negative charged surface: 274.554	Volume: 262.625
Hydrophobic surface: 364.176	Hydrophilic surface: 149.242

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.