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MMsINC code: MMs03031871

Type: Ionized
Formula: C₁₈H₁₈NO₃S-

SMILES:

S1CC(NC1c1ccc(OCc2ccccc2C)cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3749 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.69532	SlogP: 2.38942	Reactive groups: 0

Topological Properties
Globularity: 0.0233012	Sterimol/B1: 2.16354	Sterimol/B2: 2.96317	Sterimol/B3: 4.0608
Sterimol/B4: 6.97589	Sterimol/L: 18.7389

Surface and Volume Properties
Accessible surface: 580.791	Positive charged surface: 306.421	Negative charged surface: 274.37	Volume: 310.625
Hydrophobic surface: 437.965	Hydrophilic surface: 142.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03031870
PUBCHEM-ZINC03642574