MMsINC Database Search


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MMsINC code: MMs01062782

Type: Ionized
Formula: C₁₃H₁₀ClO₄S-

SMILES:

Clc1ccccc1CS(=O)Cc1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H11ClO4S/c14-11-4-2-1-3-9(11)7-19(17)8-10-5-6-12(18-10)13(15)16/h1-6H,7-8H2,(H,15,16)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8374 kcal/mol

Physical Properties
Molecular Weight: 297.738 g/mol	logS: -4.25562	SlogP: 2.2782	Reactive groups: 0

Topological Properties
Globularity: 0.0565904	Sterimol/B1: 2.59609	Sterimol/B2: 2.65804	Sterimol/B3: 3.70358
Sterimol/B4: 6.38663	Sterimol/L: 15.9654

Surface and Volume Properties
Accessible surface: 498.068	Positive charged surface: 219.703	Negative charged surface: 278.365	Volume: 249.625
Hydrophobic surface: 365.292	Hydrophilic surface: 132.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01062781
CHEMDIV-ZINC06919223