MMsINC Database Search


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MMsINC code: MMs02114211

Type: Neutral
Formula: C₁₂H₁₀ClN₃OS

SMILES:

Clc1ccc(Sc2ncccc2/C(=N\O)/N)cc1

InChI:

InChI=1/C12H10ClN3OS/c13-8-3-5-9(6-4-8)18-12-10(11(14)16-17)2-1-7-15-12/h1-7,17H,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8445 kcal/mol

Physical Properties
Molecular Weight: 279.751 g/mol	logS: -4.08489	SlogP: 2.9807	Reactive groups: 0

Topological Properties
Globularity: 0.0873491	Sterimol/B1: 2.48545	Sterimol/B2: 3.60403	Sterimol/B3: 3.74222
Sterimol/B4: 8.05406	Sterimol/L: 14.4134

Surface and Volume Properties
Accessible surface: 474.963	Positive charged surface: 259.58	Negative charged surface: 215.383	Volume: 240.125
Hydrophobic surface: 327.736	Hydrophilic surface: 147.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.