MMsINC Database Search


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MMsINC code: MMs00493560

Type: Tautomer
Formula: C₁₄H₁₁ClN₂S

SMILES:

Clc1ccccc1Cn1c2c(nc1S)cccc2

InChI:

InChI=1/C14H11ClN2S/c15-11-6-2-1-5-10(11)9-17-13-8-4-3-7-12(13)16-14(17)18/h1-8H,9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2012 kcal/mol

Physical Properties
Molecular Weight: 274.775 g/mol	logS: -5.8205	SlogP: 4.2931	Reactive groups: 0

Topological Properties
Globularity: 0.124924	Sterimol/B1: 2.53232	Sterimol/B2: 4.33254	Sterimol/B3: 4.72389
Sterimol/B4: 5.36488	Sterimol/L: 12.5327

Surface and Volume Properties
Accessible surface: 447.438	Positive charged surface: 216.338	Negative charged surface: 231.1	Volume: 248
Hydrophobic surface: 365.226	Hydrophilic surface: 82.212

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00493559
CHEMBLOCK-ZINC00069000