MMsINC Database Search


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MMsINC code: MMs02632348

Type: Neutral
Formula: C₁₅H₁₅ClN₂OS

SMILES:

Clc1cc(NC(=S)Nc2ccccc2OC)ccc1C

InChI:

InChI=1/C15H15ClN2OS/c1-10-7-8-11(9-12(10)16)17-15(20)18-13-5-3-4-6-14(13)19-2/h3-9H,1-2H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.859 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -5.41383	SlogP: 4.46592	Reactive groups: 0

Topological Properties
Globularity: 0.0694813	Sterimol/B1: 2.91343	Sterimol/B2: 4.62066	Sterimol/B3: 4.91393
Sterimol/B4: 5.04136	Sterimol/L: 15.4802

Surface and Volume Properties
Accessible surface: 530.836	Positive charged surface: 304.91	Negative charged surface: 225.926	Volume: 280.25
Hydrophobic surface: 445.18	Hydrophilic surface: 85.656

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.