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MMsINC code: MMs02351553

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0134 kcal/mol

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

Topological Properties
Globularity: 0.11177	Sterimol/B1: 2.28702	Sterimol/B2: 2.33806	Sterimol/B3: 5.8266
Sterimol/B4: 8.30498	Sterimol/L: 15.377

Surface and Volume Properties
Accessible surface: 570.414	Positive charged surface: 299.463	Negative charged surface: 270.951	Volume: 318.625
Hydrophobic surface: 440.346	Hydrophilic surface: 130.068

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

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Parent related molecule:

MMs02351552
NCID-ZINC01728100