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MMsINC code: MMs03518408

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)\C=C/c1ccccc1

InChI:

InChI=1/C17H17NO4S/c19-17(20)16(13-15-9-5-2-6-10-15)18-23(21,22)12-11-14-7-3-1-4-8-14/h1-12,16,18H,13H2,(H,19,20)/b12-11-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6916 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -3.26468	SlogP: 2.27257	Reactive groups: 0

Topological Properties
Globularity: 0.100034	Sterimol/B1: 2.48535	Sterimol/B2: 3.30474	Sterimol/B3: 3.71223
Sterimol/B4: 8.90784	Sterimol/L: 14.1053

Surface and Volume Properties
Accessible surface: 549.22	Positive charged surface: 308.507	Negative charged surface: 240.714	Volume: 301.5
Hydrophobic surface: 428.108	Hydrophilic surface: 121.112

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

MMs03518409
PUBCHEM-ZINC06061380