MMsINC Database Search


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MMsINC code: MMs02938034

Type: Ionized
Formula: C₁₅H₁₁ClNO₅S-

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C(=O)C)C(=O)[O-]

InChI:

InChI=1/C15H12ClNO5S/c1-9(18)10-2-5-12(6-3-10)17-23(21,22)14-8-11(15(19)20)4-7-13(14)16/h2-8,17H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5761 kcal/mol

Physical Properties
Molecular Weight: 352.774 g/mol	logS: -4.32313	SlogP: 1.7069	Reactive groups: 0

Topological Properties
Globularity: 0.226654	Sterimol/B1: 4.02307	Sterimol/B2: 4.45394	Sterimol/B3: 4.56049
Sterimol/B4: 6.53528	Sterimol/L: 11.8591

Surface and Volume Properties
Accessible surface: 527.104	Positive charged surface: 210.673	Negative charged surface: 316.431	Volume: 289.625
Hydrophobic surface: 317.671	Hydrophilic surface: 209.433

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:

MMs02938033
PUBCHEM-ZINC02850686