MMsINC Database Search


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MMsINC code: MMs01950047

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃S

SMILES:

Clc1cc2[nH]c(SCC(=O)c3cc(OC)ccc3OC)nc2nc1

InChI:

InChI=1/C16H14ClN3O3S/c1-22-10-3-4-14(23-2)11(6-10)13(21)8-24-16-19-12-5-9(17)7-18-15(12)20-16/h3-7H,8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4645 kcal/mol

Physical Properties
Molecular Weight: 363.825 g/mol	logS: -6.34094	SlogP: 3.6035	Reactive groups: 0

Topological Properties
Globularity: 0.00601108	Sterimol/B1: 2.37429	Sterimol/B2: 2.37761	Sterimol/B3: 2.54401
Sterimol/B4: 9.31179	Sterimol/L: 17.9813

Surface and Volume Properties
Accessible surface: 603.373	Positive charged surface: 378.379	Negative charged surface: 224.994	Volume: 314.625
Hydrophobic surface: 450.545	Hydrophilic surface: 152.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.