MMsINC Database Search


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MMsINC code: MMs00065089

Type: Neutral
Formula: C₁₄H₁₀ClN₃OS₂

SMILES:

Clc1ccc(nc1)NC(=O)CSc1sc2c(n1)cccc2

InChI:

InChI=1/C14H10ClN3OS2/c15-9-5-6-12(16-7-9)18-13(19)8-20-14-17-10-3-1-2-4-11(10)21-14/h1-7H,8H2,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2838 kcal/mol

Physical Properties
Molecular Weight: 335.839 g/mol	logS: -5.47697	SlogP: 4.0755	Reactive groups: 0

Topological Properties
Globularity: 0.00231736	Sterimol/B1: 2.22721	Sterimol/B2: 2.52248	Sterimol/B3: 3.45038
Sterimol/B4: 4.44029	Sterimol/L: 19.8379

Surface and Volume Properties
Accessible surface: 558.66	Positive charged surface: 265.098	Negative charged surface: 293.562	Volume: 281.625
Hydrophobic surface: 424.539	Hydrophilic surface: 134.121

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.