MMsINC Database Search


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MMsINC code: MMs01014492

Type: Ionized
Formula: C₁₃H₁₁ClNO₄S-

SMILES:

Clc1cc(NC(=O)C=2SCCOC=2C)ccc1C(=O)[O-]

InChI:

InChI=1/C13H12ClNO4S/c1-7-11(20-5-4-19-7)12(16)15-8-2-3-9(13(17)18)10(14)6-8/h2-3,6H,4-5H2,1H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2068 kcal/mol

Physical Properties
Molecular Weight: 312.753 g/mol	logS: -4.35697	SlogP: 1.6369	Reactive groups: 0

Topological Properties
Globularity: 0.0297499	Sterimol/B1: 2.18968	Sterimol/B2: 2.23019	Sterimol/B3: 3.64173
Sterimol/B4: 7.06839	Sterimol/L: 15.7739

Surface and Volume Properties
Accessible surface: 507.663	Positive charged surface: 243.963	Negative charged surface: 263.7	Volume: 260.25
Hydrophobic surface: 355.296	Hydrophilic surface: 152.367

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

search links for this molecule:

Parent related molecule:

MMs01014491
CHEMDIV-ZINC06751491