MMsINC Database Search


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MMsINC code: MMs02132057

Type: Neutral
Formula: C₁₃H₁₀ClNO₃S

SMILES:

Clc1cc2c(scc2CNC(=O)\C=C\C(O)=O)cc1

InChI:

InChI=1/C13H10ClNO3S/c14-9-1-2-11-10(5-9)8(7-19-11)6-15-12(16)3-4-13(17)18/h1-5,7H,6H2,(H,15,16)(H,17,18)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2526 kcal/mol

Physical Properties
Molecular Weight: 295.746 g/mol	logS: -4.26739	SlogP: 3.0781	Reactive groups: 0

Topological Properties
Globularity: 0.0665472	Sterimol/B1: 3.25971	Sterimol/B2: 3.58154	Sterimol/B3: 3.84406
Sterimol/B4: 6.63271	Sterimol/L: 15.4783

Surface and Volume Properties
Accessible surface: 510.012	Positive charged surface: 210.796	Negative charged surface: 294.781	Volume: 249.25
Hydrophobic surface: 353.867	Hydrophilic surface: 156.145

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02132058
MAYBRIDGE-ZINC00102927