MMsINC Database Search


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MMsINC code: MMs00134483

Type: Neutral
Formula: C₁₆H₁₂ClN₃OS

SMILES:

Clc1cc2c(nc(nc2SCC(=O)N)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3213 kcal/mol

Physical Properties
Molecular Weight: 329.811 g/mol	logS: -7.16559	SlogP: 3.5276	Reactive groups: 0

Topological Properties
Globularity: 0.00518072	Sterimol/B1: 2.37405	Sterimol/B2: 2.37606	Sterimol/B3: 3.53911
Sterimol/B4: 9.57095	Sterimol/L: 15.3342

Surface and Volume Properties
Accessible surface: 546.882	Positive charged surface: 252.623	Negative charged surface: 283.188	Volume: 290
Hydrophobic surface: 381.327	Hydrophilic surface: 165.555

Pharmacophoric Properties
Hydrogen bond donors: 1	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.