MMsINC Database Search


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MMsINC code: MMs02709641

Type: Ionized
Formula: C₁₅H₁₃ClNO₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1cc(ccc1C)C)C(=O)[O-]

InChI:

InChI=1/C15H14ClNO4S/c1-9-3-4-10(2)13(7-9)17-22(20,21)14-8-11(15(18)19)5-6-12(14)16/h3-8,17H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9324 kcal/mol

Physical Properties
Molecular Weight: 338.791 g/mol	logS: -4.64525	SlogP: 2.12114	Reactive groups: 0

Topological Properties
Globularity: 0.140806	Sterimol/B1: 2.25789	Sterimol/B2: 3.32817	Sterimol/B3: 5.03873
Sterimol/B4: 8.55512	Sterimol/L: 13.3045

Surface and Volume Properties
Accessible surface: 524.792	Positive charged surface: 221.072	Negative charged surface: 303.721	Volume: 288
Hydrophobic surface: 373.987	Hydrophilic surface: 150.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02709640
PUBCHEM-ZINC00581234