MMsINC Database Search


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MMsINC code: MMs01752763

Type: Neutral
Formula: C₁₃H₉ClN₄S₂

SMILES:

Clc1ccc(cc1)-c1nnc(S)n1\N=C\c1sccc1

InChI:

InChI=1/C13H9ClN4S2/c14-10-5-3-9(4-6-10)12-16-17-13(19)18(12)15-8-11-2-1-7-20-11/h1-8H,(H,17,19)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8089 kcal/mol

Physical Properties
Molecular Weight: 320.828 g/mol	logS: -6.73087	SlogP: 3.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0584111	Sterimol/B1: 3.08249	Sterimol/B2: 4.17049	Sterimol/B3: 4.87408
Sterimol/B4: 7.93746	Sterimol/L: 13.2891

Surface and Volume Properties
Accessible surface: 521.977	Positive charged surface: 183.849	Negative charged surface: 338.127	Volume: 268.625
Hydrophobic surface: 408.144	Hydrophilic surface: 113.833

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.