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MMsINC code: MMs01026358

Type: Ionized
Formula: C₁₅H₁₆NO₃S-

SMILES:

s1c(CNc2ccc(OCC)cc2)c(cc1C(=O)[O-])C

InChI:

InChI=1/C15H17NO3S/c1-3-19-12-6-4-11(5-7-12)16-9-14-10(2)8-13(20-14)15(17)18/h4-8,16H,3,9H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1032 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.67674	SlogP: 2.69722	Reactive groups: 0

Topological Properties
Globularity: 0.0543806	Sterimol/B1: 3.06384	Sterimol/B2: 4.07139	Sterimol/B3: 4.37432
Sterimol/B4: 4.48486	Sterimol/L: 18.7188

Surface and Volume Properties
Accessible surface: 547.58	Positive charged surface: 300.31	Negative charged surface: 247.27	Volume: 274.125
Hydrophobic surface: 411.517	Hydrophilic surface: 136.063

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

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:

MMs01026357
CHEMDIV-ZINC06797854