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MMsINC code: MMs02823649

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(Cc1ccccc1)CC(NC(=O)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19NO3S/c20-17(11-14-7-3-1-4-8-14)19-16(18(21)22)13-23-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4713 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.3481	SlogP: 2.99827	Reactive groups: 0

Topological Properties
Globularity: 0.0641204	Sterimol/B1: 2.91059	Sterimol/B2: 2.9846	Sterimol/B3: 4.32287
Sterimol/B4: 8.83195	Sterimol/L: 16.8278

Surface and Volume Properties
Accessible surface: 617.906	Positive charged surface: 362.733	Negative charged surface: 255.173	Volume: 316.625
Hydrophobic surface: 472.216	Hydrophilic surface: 145.69

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

MMs02823650
PUBCHEM-ZINC01845212