MMsINC Database Search


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MMsINC code: MMs02131829

Type: Neutral
Formula: C₁₅H₁₃ClN₂OS

SMILES:

Clc1ccc(N2C(=O)C(SC2c2cccnc2)C)cc1

InChI:

InChI=1/C15H13ClN2OS/c1-10-14(19)18(13-6-4-12(16)5-7-13)15(20-10)11-3-2-8-17-9-11/h2-10,15H,1H3/t10-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1108 kcal/mol

Physical Properties
Molecular Weight: 304.801 g/mol	logS: -4.07369	SlogP: 3.9976	Reactive groups: 0

Topological Properties
Globularity: 0.268712	Sterimol/B1: 2.70096	Sterimol/B2: 3.33023	Sterimol/B3: 4.71783
Sterimol/B4: 7.86546	Sterimol/L: 12.5967

Surface and Volume Properties
Accessible surface: 494.615	Positive charged surface: 239.539	Negative charged surface: 255.076	Volume: 270.5
Hydrophobic surface: 386.867	Hydrophilic surface: 107.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.