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MMsINC code: MMs01642270

Type: Neutral
Formula: C₁₈H₁₆ClNO₅S

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1ccc(S(=O)(=O)NC(C(O)=O)C)cc1

InChI:

InChI=1/C18H16ClNO5S/c1-12(18(22)23)20-26(24,25)16-9-5-14(6-10-16)17(21)11-4-13-2-7-15(19)8-3-13/h2-12,20H,1H3,(H,22,23)/b11-4+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7128 kcal/mol

Physical Properties
Molecular Weight: 393.847 g/mol	logS: -4.85883	SlogP: 2.9875	Reactive groups: 1

Topological Properties
Globularity: 0.0481669	Sterimol/B1: 2.34176	Sterimol/B2: 3.91782	Sterimol/B3: 5.64742
Sterimol/B4: 6.11372	Sterimol/L: 18.6348

Surface and Volume Properties
Accessible surface: 619.954	Positive charged surface: 263.892	Negative charged surface: 356.062	Volume: 336.75
Hydrophobic surface: 396.747	Hydrophilic surface: 223.207

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01642271
ENAMINE-ZINC05840396