MMsINC Database Search


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MMsINC code: MMs02587638

Type: Tautomer
Formula: C₁₈H₁₂Cl₂N₂S

SMILES:

Clc1ccc(cc1)-c1nc2SC(=Cn2c1)Cc1ccc(Cl)cc1

InChI:

InChI=1/C18H12Cl2N2S/c19-14-5-1-12(2-6-14)9-16-10-22-11-17(21-18(22)23-16)13-3-7-15(20)8-4-13/h1-8,10-11H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6137 kcal/mol

Physical Properties
Molecular Weight: 359.28 g/mol	logS: -7.09063	SlogP: 6.00367	Reactive groups: 0

Topological Properties
Globularity: 0.0695209	Sterimol/B1: 2.92208	Sterimol/B2: 3.87796	Sterimol/B3: 4.88986
Sterimol/B4: 5.22552	Sterimol/L: 18.9905

Surface and Volume Properties
Accessible surface: 588.014	Positive charged surface: 238.15	Negative charged surface: 349.864	Volume: 315.875
Hydrophobic surface: 543.463	Hydrophilic surface: 44.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02587637
OTAVA-ZINC05020438