MMsINC Database Search


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MMsINC code: MMs02633096

Type: Neutral
Formula: C₁₀H₆Cl₂N₂S

SMILES:

Clc1sc(Cl)cc1\C=N\c1cccnc1

InChI:

InChI=1/C10H6Cl2N2S/c11-9-4-7(10(12)15-9)5-14-8-2-1-3-13-6-8/h1-6H/b14-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7649 kcal/mol

Physical Properties
Molecular Weight: 257.144 g/mol	logS: -3.79633	SlogP: 4.2005	Reactive groups: 0

Topological Properties
Globularity: 0.0282947	Sterimol/B1: 2.14392	Sterimol/B2: 3.45249	Sterimol/B3: 3.91899
Sterimol/B4: 4.04025	Sterimol/L: 14.623

Surface and Volume Properties
Accessible surface: 437.978	Positive charged surface: 186.835	Negative charged surface: 251.143	Volume: 210.375
Hydrophobic surface: 408.827	Hydrophilic surface: 29.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.