MMsINC Database Search


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MMsINC code: MMs01844144

Type: Neutral
Formula: C₁₅H₁₀ClN₃OS

SMILES:

Clc1ccc(\N=C/2\S\C(=C\c3cccnc3)\C(=O)N\2)cc1

InChI:

InChI=1/C15H10ClN3OS/c16-11-3-5-12(6-4-11)18-15-19-14(20)13(21-15)8-10-2-1-7-17-9-10/h1-9H,(H,18,19,20)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2969 kcal/mol

Physical Properties
Molecular Weight: 315.784 g/mol	logS: -4.48544	SlogP: 3.6266	Reactive groups: 0

Topological Properties
Globularity: 0.0269238	Sterimol/B1: 2.32365	Sterimol/B2: 2.94399	Sterimol/B3: 3.4754
Sterimol/B4: 5.00749	Sterimol/L: 17.6372

Surface and Volume Properties
Accessible surface: 523.157	Positive charged surface: 280.777	Negative charged surface: 242.381	Volume: 271.5
Hydrophobic surface: 399.168	Hydrophilic surface: 123.989

Pharmacophoric Properties
Hydrogen bond donors: 1	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.