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MMsINC code: MMs02933349

Type: Ionized
Formula: C₁₅H₁₃ClNO₄S₂-

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)/p-1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.984 kcal/mol

Physical Properties
Molecular Weight: 370.857 g/mol	logS: -5.48804	SlogP: 2.0799	Reactive groups: 0

Topological Properties
Globularity: 0.0565264	Sterimol/B1: 2.29727	Sterimol/B2: 3.66171	Sterimol/B3: 4.83901
Sterimol/B4: 10.1004	Sterimol/L: 15.5846

Surface and Volume Properties
Accessible surface: 596.806	Positive charged surface: 269.262	Negative charged surface: 327.545	Volume: 310.75
Hydrophobic surface: 342.252	Hydrophilic surface: 254.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02933348
PUBCHEM-ZINC02832512