MMsINC Database Search


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MMsINC code: MMs01065430

Type: Neutral
Formula: C₁₄H₁₄ClN₃OS

SMILES:

Clc1ccc(NC(=O)c2cnc(SC)nc2CC)cc1

InChI:

InChI=1/C14H14ClN3OS/c1-3-12-11(8-16-14(18-12)20-2)13(19)17-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2705 kcal/mol

Physical Properties
Molecular Weight: 307.805 g/mol	logS: -5.13032	SlogP: 3.66657	Reactive groups: 0

Topological Properties
Globularity: 0.0440377	Sterimol/B1: 2.0407	Sterimol/B2: 2.47076	Sterimol/B3: 3.96147
Sterimol/B4: 7.16483	Sterimol/L: 17.3216

Surface and Volume Properties
Accessible surface: 534.62	Positive charged surface: 284.958	Negative charged surface: 249.662	Volume: 275.125
Hydrophobic surface: 424.609	Hydrophilic surface: 110.011

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.