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MMsINC code: MMs03523720

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(Cc1ccc(cc1)C)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19NO3S/c1-13-7-9-15(10-8-13)12-23-18(22)19-16(17(20)21)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5853 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.87798	SlogP: 3.90009	Reactive groups: 0

Topological Properties
Globularity: 0.0474291	Sterimol/B1: 3.0905	Sterimol/B2: 3.75856	Sterimol/B3: 5.12137
Sterimol/B4: 6.71548	Sterimol/L: 16.4351

Surface and Volume Properties
Accessible surface: 609.525	Positive charged surface: 335.269	Negative charged surface: 274.255	Volume: 318.25
Hydrophobic surface: 458.064	Hydrophilic surface: 151.461

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

MMs03523721
PUBCHEM-ZINC06070878