MMsINC Database Search


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MMsINC code: MMs01700027

Type: Ionized
Formula: C₁₃H₉ClNO₅S-

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1cc(O)ccc1)C(=O)[O-]

InChI:

InChI=1/C13H10ClNO5S/c14-11-5-4-8(13(17)18)6-12(11)21(19,20)15-9-2-1-3-10(16)7-9/h1-7,15-16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8304 kcal/mol

Physical Properties
Molecular Weight: 326.736 g/mol	logS: -3.64891	SlogP: 1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.143386	Sterimol/B1: 2.22663	Sterimol/B2: 3.29401	Sterimol/B3: 5.22627
Sterimol/B4: 6.56873	Sterimol/L: 12.9348

Surface and Volume Properties
Accessible surface: 485.717	Positive charged surface: 193.627	Negative charged surface: 292.09	Volume: 258.875
Hydrophobic surface: 274.168	Hydrophilic surface: 211.549

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01700026
ENAMINE-ZINC06800756