MMsINC Database Search


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MMsINC code: MMs02695486

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₂S

SMILES:

Clc1ccccc1OCC(=O)NC(=S)Nc1ncccc1

InChI:

InChI=1/C14H12ClN3O2S/c15-10-5-1-2-6-11(10)20-9-13(19)18-14(21)17-12-7-3-4-8-16-12/h1-8H,9H2,(H2,16,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.421 kcal/mol

Physical Properties
Molecular Weight: 321.788 g/mol	logS: -4.68259	SlogP: 2.627	Reactive groups: 0

Topological Properties
Globularity: 0.00235842	Sterimol/B1: 2.29171	Sterimol/B2: 2.51697	Sterimol/B3: 2.52676
Sterimol/B4: 6.3939	Sterimol/L: 18.4972

Surface and Volume Properties
Accessible surface: 548.105	Positive charged surface: 292.022	Negative charged surface: 256.083	Volume: 276.125
Hydrophobic surface: 416.926	Hydrophilic surface: 131.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.