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MMsINC code: MMs02933348

Type: Neutral
Formula: C₁₅H₁₄ClNO₄S₂

SMILES:

Clc1cc(\C=C\2/SC(=S)N(CCC(O)=O)C/2=O)c(OCC)cc1

InChI:

InChI=1/C15H14ClNO4S2/c1-2-21-11-4-3-10(16)7-9(11)8-12-14(20)17(15(22)23-12)6-5-13(18)19/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2606 kcal/mol

Physical Properties
Molecular Weight: 371.865 g/mol	logS: -5.22759	SlogP: 3.4146	Reactive groups: 0

Topological Properties
Globularity: 0.0263947	Sterimol/B1: 1.969	Sterimol/B2: 2.94933	Sterimol/B3: 3.0868
Sterimol/B4: 9.9747	Sterimol/L: 15.9845

Surface and Volume Properties
Accessible surface: 590.44	Positive charged surface: 281.24	Negative charged surface: 309.2	Volume: 311.25
Hydrophobic surface: 339.759	Hydrophilic surface: 250.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02933349
PUBCHEM-ZINC02832512