MMsINC Database Search


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MMsINC code: MMs03165774

Type: Neutral
Formula: C₁₅H₁₄ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2ccc(O)cc2)C(O)=O)cc1

InChI:

InChI=1/C15H14ClNO5S/c16-11-3-7-13(8-4-11)23(21,22)17-14(15(19)20)9-10-1-5-12(18)6-2-10/h1-8,14,17-18H,9H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2481 kcal/mol

Physical Properties
Molecular Weight: 355.798 g/mol	logS: -3.42041	SlogP: 2.01977	Reactive groups: 0

Topological Properties
Globularity: 0.125604	Sterimol/B1: 2.56385	Sterimol/B2: 4.1429	Sterimol/B3: 4.89542
Sterimol/B4: 5.32739	Sterimol/L: 16.6817

Surface and Volume Properties
Accessible surface: 541.105	Positive charged surface: 255.072	Negative charged surface: 286.033	Volume: 295.125
Hydrophobic surface: 356.913	Hydrophilic surface: 184.192

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03165775
PUBCHEM-ZINC04749210