MMsINC Database Search


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MMsINC code: MMs01849144

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₄S

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1CC=C)-c1cccnc1

InChI:

InChI=1/C17H14Cl2N4S/c1-2-9-23-16(12-5-4-8-20-10-12)21-22-17(23)24-11-13-14(18)6-3-7-15(13)19/h2-8,10H,1,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7393 kcal/mol

Physical Properties
Molecular Weight: 377.299 g/mol	logS: -6.66076	SlogP: 5.658	Reactive groups: 0

Topological Properties
Globularity: 0.0512858	Sterimol/B1: 2.28543	Sterimol/B2: 4.1582	Sterimol/B3: 4.66898
Sterimol/B4: 7.87341	Sterimol/L: 18.1114

Surface and Volume Properties
Accessible surface: 601.063	Positive charged surface: 301.477	Negative charged surface: 299.586	Volume: 330.5
Hydrophobic surface: 475.922	Hydrophilic surface: 125.141

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.