MMsINC Database Search


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MMsINC code: MMs00208736

Type: Ionized
Formula: C₁₅H₁₁ClNO₆S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)[O-])cc1C(OC)=O

InChI:

InChI=1/C15H12ClNO6S/c1-23-15(20)12-8-11(6-7-13(12)16)24(21,22)17-10-4-2-9(3-5-10)14(18)19/h2-8,17H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3538 kcal/mol

Physical Properties
Molecular Weight: 368.773 g/mol	logS: -4.39259	SlogP: 1.2909	Reactive groups: 0

Topological Properties
Globularity: 0.261502	Sterimol/B1: 2.46592	Sterimol/B2: 4.29591	Sterimol/B3: 5.27407
Sterimol/B4: 8.74136	Sterimol/L: 12.4711

Surface and Volume Properties
Accessible surface: 555.468	Positive charged surface: 252.447	Negative charged surface: 303.021	Volume: 297.375
Hydrophobic surface: 350.696	Hydrophilic surface: 204.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00208735
ASINEX-ZINC00887980