MMsINC Database Search


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MMsINC code: MMs00503579

Type: Neutral
Formula: C₁₁H₉ClN₂S

SMILES:

Clc1ccc(nc1)\N=C\c1sccc1C

InChI:

InChI=1/C11H9ClN2S/c1-8-4-5-15-10(8)7-14-11-3-2-9(12)6-13-11/h2-7H,1H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7086 kcal/mol

Physical Properties
Molecular Weight: 236.726 g/mol	logS: -3.06417	SlogP: 3.85552	Reactive groups: 0

Topological Properties
Globularity: 0.00574954	Sterimol/B1: 2.05399	Sterimol/B2: 2.18141	Sterimol/B3: 2.51179
Sterimol/B4: 6.17447	Sterimol/L: 14.5895

Surface and Volume Properties
Accessible surface: 446.77	Positive charged surface: 210.926	Negative charged surface: 235.843	Volume: 212.625
Hydrophobic surface: 410.745	Hydrophilic surface: 36.025

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.