MMsINC Database Search


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MMsINC code: MMs01626302

Type: Neutral
Formula: C₂₀H₁₆ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)cc1C(O)=O

InChI:

InChI=1/C20H16ClNO4S/c21-18-11-10-16(13-17(18)20(23)24)27(25,26)22-19-9-5-4-8-15(19)12-14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1382 kcal/mol

Physical Properties
Molecular Weight: 401.87 g/mol	logS: -5.55334	SlogP: 4.42977	Reactive groups: 0

Topological Properties
Globularity: 0.46464	Sterimol/B1: 2.72819	Sterimol/B2: 3.33199	Sterimol/B3: 6.58186
Sterimol/B4: 8.34871	Sterimol/L: 11.2753

Surface and Volume Properties
Accessible surface: 541.93	Positive charged surface: 266.814	Negative charged surface: 275.117	Volume: 345
Hydrophobic surface: 391.225	Hydrophilic surface: 150.705

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01626303
ENAMINE-ZINC05602257