MMsINC Database Search


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MMsINC code: MMs01372326

Type: Neutral
Formula: C₂₀H₁₆ClNO₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(Cc1ccccc1)c1ccccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7318 kcal/mol

Physical Properties
Molecular Weight: 401.87 g/mol	logS: -5.59389	SlogP: 4.7001	Reactive groups: 0

Topological Properties
Globularity: 0.0932671	Sterimol/B1: 3.01312	Sterimol/B2: 3.13154	Sterimol/B3: 4.39257
Sterimol/B4: 8.82565	Sterimol/L: 15.5585

Surface and Volume Properties
Accessible surface: 589.053	Positive charged surface: 305.677	Negative charged surface: 283.375	Volume: 348.25
Hydrophobic surface: 447.02	Hydrophilic surface: 142.033

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01372327
ENAMINE-ZINC03324632