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MMsINC code: MMs02351555

Type: Ionized
Formula: C₁₈H₁₈NO₃S-

SMILES:

S(Cc1ccccc1)C(C(NC(=O)c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C18H19NO3S/c1-13(23-12-14-8-4-2-5-9-14)16(18(21)22)19-17(20)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,19,20)(H,21,22)/p-1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.574 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.87429	SlogP: 2.1232	Reactive groups: 0

Topological Properties
Globularity: 0.0543084	Sterimol/B1: 2.43891	Sterimol/B2: 2.86707	Sterimol/B3: 4.98328
Sterimol/B4: 6.13236	Sterimol/L: 18.8029

Surface and Volume Properties
Accessible surface: 577.847	Positive charged surface: 297.476	Negative charged surface: 280.371	Volume: 315.375
Hydrophobic surface: 443.038	Hydrophilic surface: 134.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02351554
NCID-ZINC01728101