MMsINC Database Search


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MMsINC code: MMs01977828

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₂S

SMILES:

Clc1ncccc1NC(=S)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H12ClN3O2S/c1-20-10-6-4-9(5-7-10)13(19)18-14(21)17-11-3-2-8-16-12(11)15/h2-8H,1H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.617 kcal/mol

Physical Properties
Molecular Weight: 321.788 g/mol	logS: -4.65615	SlogP: 2.8704	Reactive groups: 0

Topological Properties
Globularity: 0.0148198	Sterimol/B1: 2.55864	Sterimol/B2: 3.61514	Sterimol/B3: 3.78546
Sterimol/B4: 5.50392	Sterimol/L: 18.2005

Surface and Volume Properties
Accessible surface: 533.852	Positive charged surface: 292.396	Negative charged surface: 241.456	Volume: 275
Hydrophobic surface: 399.366	Hydrophilic surface: 134.486

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.