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MMsINC code: MMs01665446

Type: Neutral
Formula: C₂₁H₁₇NO₄S

SMILES:

S(c1ccccc1NC(=O)COc1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C21H17NO4S/c23-20(14-26-18-12-6-4-10-16(18)21(24)25)22-17-11-5-7-13-19(17)27-15-8-2-1-3-9-15/h1-13H,14H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.693 kcal/mol

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -6.24635	SlogP: 4.5535	Reactive groups: 0

Topological Properties
Globularity: 0.038506	Sterimol/B1: 3.57534	Sterimol/B2: 3.59088	Sterimol/B3: 3.97288
Sterimol/B4: 7.35405	Sterimol/L: 19.1211

Surface and Volume Properties
Accessible surface: 644.311	Positive charged surface: 360.136	Negative charged surface: 284.175	Volume: 349.25
Hydrophobic surface: 490.776	Hydrophilic surface: 153.535

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

MMs01665447
ENAMINE-ZINC06509076