MMsINC Database Search


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MMsINC code: MMs01014484

Type: Neutral
Formula: C₁₃H₁₂ClNO₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9843 kcal/mol

Physical Properties
Molecular Weight: 313.761 g/mol	logS: -4.09652	SlogP: 2.9716	Reactive groups: 0

Topological Properties
Globularity: 0.0628418	Sterimol/B1: 2.32884	Sterimol/B2: 3.39132	Sterimol/B3: 4.65515
Sterimol/B4: 7.27664	Sterimol/L: 14.2751

Surface and Volume Properties
Accessible surface: 500.528	Positive charged surface: 279.174	Negative charged surface: 221.355	Volume: 258.375
Hydrophobic surface: 357.675	Hydrophilic surface: 142.853

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01014485
CHEMDIV-ZINC06751487