MMsINC Database Search


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MMsINC code: MMs00043092

Type: Neutral
Formula: C₁₂H₉ClN₂OS

SMILES:

Clc1ccc(Oc2ncc(cc2)C(=S)N)cc1

InChI:

InChI=1/C12H9ClN2OS/c13-9-2-4-10(5-3-9)16-11-6-1-8(7-15-11)12(14)17/h1-7H,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5823 kcal/mol

Physical Properties
Molecular Weight: 264.736 g/mol	logS: -4.26051	SlogP: 3.1615	Reactive groups: 0

Topological Properties
Globularity: 0.0902456	Sterimol/B1: 2.45213	Sterimol/B2: 4.16723	Sterimol/B3: 4.38122
Sterimol/B4: 4.69771	Sterimol/L: 15.2778

Surface and Volume Properties
Accessible surface: 468.012	Positive charged surface: 220.192	Negative charged surface: 247.82	Volume: 231.875
Hydrophobic surface: 330.176	Hydrophilic surface: 137.836

Pharmacophoric Properties
Hydrogen bond donors: 1	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.