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MMsINC code: MMs01014485

Type: Ionized
Formula: C₁₃H₁₁ClNO₄S-

SMILES:

Clc1cc(NC(=O)C=2SCCOC=2C)c(cc1)C(=O)[O-]

InChI:

InChI=1/C13H12ClNO4S/c1-7-11(20-5-4-19-7)12(16)15-10-6-8(14)2-3-9(10)13(17)18/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)=41.473 kcal/mol

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

Topological Properties
Globularity: 0.119821	Sterimol/B1: 2.27616	Sterimol/B2: 4.7957	Sterimol/B3: 5.32828
Sterimol/B4: 6.17997	Sterimol/L: 14.2558

Surface and Volume Properties
Accessible surface: 496.291	Positive charged surface: 230.075	Negative charged surface: 266.215	Volume: 258.75
Hydrophobic surface: 348.906	Hydrophilic surface: 147.385

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

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Parent related molecule:

MMs01014484
CHEMDIV-ZINC06751487