MMsINC Database Search


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MMsINC code: MMs03866874

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C20H15ClN2O2S/c21-18-9-5-4-8-17(18)19(24)23-20(26)22-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-13H,(H2,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.438 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -7.33536	SlogP: 5.2591	Reactive groups: 0

Topological Properties
Globularity: 0.0358201	Sterimol/B1: 2.60092	Sterimol/B2: 3.50153	Sterimol/B3: 5.39937
Sterimol/B4: 5.46106	Sterimol/L: 20.7983

Surface and Volume Properties
Accessible surface: 627.076	Positive charged surface: 306.596	Negative charged surface: 320.481	Volume: 340.625
Hydrophobic surface: 527.748	Hydrophilic surface: 99.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.