MMsINC Database Search


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MMsINC code: MMs01739681

Type: Neutral
Formula: C₁₆H₁₂ClN₃OS

SMILES:

Clc1ccc(cc1)C(=O)c1sc(nc1N)Nc1ccccc1

InChI:

InChI=1/C16H12ClN3OS/c17-11-8-6-10(7-9-11)13(21)14-15(18)20-16(22-14)19-12-4-2-1-3-5-12/h1-9H,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2956 kcal/mol

Physical Properties
Molecular Weight: 329.811 g/mol	logS: -5.46873	SlogP: 4.3533	Reactive groups: 0

Topological Properties
Globularity: 0.016753	Sterimol/B1: 2.56263	Sterimol/B2: 2.84744	Sterimol/B3: 4.49301
Sterimol/B4: 4.76401	Sterimol/L: 17.6062

Surface and Volume Properties
Accessible surface: 549.21	Positive charged surface: 264.011	Negative charged surface: 285.2	Volume: 287.75
Hydrophobic surface: 422.448	Hydrophilic surface: 126.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.