MMsINC Database Search


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MMsINC code: MMs03194033

Type: Neutral
Formula: C₁₆H₁₄ClNO₃S

SMILES:

Clc1ccc(NC(=O)c2ccccc2SC)cc1C(OC)=O

InChI:

InChI=1/C16H14ClNO3S/c1-21-16(20)12-9-10(7-8-13(12)17)18-15(19)11-5-3-4-6-14(11)22-2/h3-9H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.588 kcal/mol

Physical Properties
Molecular Weight: 335.811 g/mol	logS: -5.49229	SlogP: 4.1008	Reactive groups: 0

Topological Properties
Globularity: 0.0427762	Sterimol/B1: 2.25809	Sterimol/B2: 2.29013	Sterimol/B3: 3.96681
Sterimol/B4: 8.34537	Sterimol/L: 15.3714

Surface and Volume Properties
Accessible surface: 561.136	Positive charged surface: 312.388	Negative charged surface: 248.748	Volume: 295
Hydrophobic surface: 471.364	Hydrophilic surface: 89.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.