MMsINC Database Search


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MMsINC code: MMs01752762

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)=125.21 kcal/mol

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

Topological Properties
Globularity: 0.22082	Sterimol/B1: 2.33516	Sterimol/B2: 3.31387	Sterimol/B3: 5.26786
Sterimol/B4: 7.25462	Sterimol/L: 12.3987

Surface and Volume Properties
Accessible surface: 492.46	Positive charged surface: 190.205	Negative charged surface: 302.255	Volume: 265.5
Hydrophobic surface: 366.957	Hydrophilic surface: 125.503

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.