MMsINC Database Search


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MMsINC code: MMs00609925

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₂S

SMILES:

Clc1cc(C(=O)NC(=S)Nc2ncccc2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.416 kcal/mol

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

Topological Properties
Globularity: 0.00305183	Sterimol/B1: 2.3942	Sterimol/B2: 2.48227	Sterimol/B3: 2.54583
Sterimol/B4: 8.6561	Sterimol/L: 15.9634

Surface and Volume Properties
Accessible surface: 529.33	Positive charged surface: 300.612	Negative charged surface: 228.718	Volume: 275.125
Hydrophobic surface: 414.234	Hydrophilic surface: 115.096

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.