MMsINC Database Search


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MMsINC code: MMs02093080

Type: Neutral
Formula: C₁₂H₇ClN₂S

SMILES:

Clc1ccc(Sc2ncccc2C#N)cc1

InChI:

InChI=1/C12H7ClN2S/c13-10-3-5-11(6-4-10)16-12-9(8-14)2-1-7-15-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7095 kcal/mol

Physical Properties
Molecular Weight: 246.721 g/mol	logS: -4.36848	SlogP: 3.75788	Reactive groups: 0

Topological Properties
Globularity: 0.122698	Sterimol/B1: 2.61647	Sterimol/B2: 3.57319	Sterimol/B3: 3.73253
Sterimol/B4: 6.70458	Sterimol/L: 13.4312

Surface and Volume Properties
Accessible surface: 442.71	Positive charged surface: 206.902	Negative charged surface: 235.808	Volume: 218.625
Hydrophobic surface: 336.57	Hydrophilic surface: 106.14

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.