MMsINC Database Search


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MMsINC code: MMs00114881

Type: Neutral
Formula: C₁₆H₁₅ClN₂OS

SMILES:

Clc1ccc(cc1)CSc1nc2cc(OC)ccc2n1C

InChI:

InChI=1/C16H15ClN2OS/c1-19-15-8-7-13(20-2)9-14(15)18-16(19)21-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2546 kcal/mol

Physical Properties
Molecular Weight: 318.828 g/mol	logS: -5.8743	SlogP: 5.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0400293	Sterimol/B1: 1.969	Sterimol/B2: 3.61996	Sterimol/B3: 3.62099
Sterimol/B4: 7.01689	Sterimol/L: 19.1551

Surface and Volume Properties
Accessible surface: 562.844	Positive charged surface: 334.191	Negative charged surface: 228.653	Volume: 295.625
Hydrophobic surface: 498.186	Hydrophilic surface: 64.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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.