MMsINC Database Search


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MMsINC code: MMs02938033

Type: Neutral
Formula: C₁₅H₁₂ClNO₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3696 kcal/mol

Physical Properties
Molecular Weight: 353.782 g/mol	logS: -4.06268	SlogP: 3.0416	Reactive groups: 0

Topological Properties
Globularity: 0.200934	Sterimol/B1: 4.01651	Sterimol/B2: 4.03059	Sterimol/B3: 4.35812
Sterimol/B4: 6.88201	Sterimol/L: 12.3991

Surface and Volume Properties
Accessible surface: 532.871	Positive charged surface: 249.979	Negative charged surface: 282.891	Volume: 287.75
Hydrophobic surface: 320.434	Hydrophilic surface: 212.437

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02938034
PUBCHEM-ZINC02850686