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MMsINC code: MMs02351551

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)=70.0141 kcal/mol

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

Topological Properties
Globularity: 0.112026	Sterimol/B1: 2.28689	Sterimol/B2: 2.33845	Sterimol/B3: 5.82851
Sterimol/B4: 8.31035	Sterimol/L: 15.3666

Surface and Volume Properties
Accessible surface: 569.972	Positive charged surface: 296.849	Negative charged surface: 273.123	Volume: 318.75
Hydrophobic surface: 440.274	Hydrophilic surface: 129.698

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:

MMs02351550
NCID-ZINC01728099