MMsINC Database Search


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MMsINC code: MMs02127092

Type: Neutral
Formula: C₈H₅ClN₂S₂

SMILES:

Clc1cc2c(NC(=S)NC2=S)cc1

InChI:

InChI=1/C8H5ClN2S2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4757 kcal/mol

Physical Properties
Molecular Weight: 228.727 g/mol	logS: -5.14211	SlogP: 2.3155	Reactive groups: 0

Topological Properties
Globularity: 2.11003e-07	Sterimol/B1: 2.3334	Sterimol/B2: 2.33471	Sterimol/B3: 3.17889
Sterimol/B4: 6.38685	Sterimol/L: 12.3268

Surface and Volume Properties
Accessible surface: 376.531	Positive charged surface: 116.18	Negative charged surface: 260.351	Volume: 182.5
Hydrophobic surface: 183.159	Hydrophilic surface: 193.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.