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MMsINC code: MMs00339698

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

S1CC(NC1c1cc(OCc2c3c(ccc2)cccc3)ccc1)C(O)=O

InChI:

InChI=1/C21H19NO3S/c23-21(24)19-13-26-20(22-19)15-7-4-9-17(11-15)25-12-16-8-3-6-14-5-1-2-10-18(14)16/h1-11,19-20,22H,12-13H2,(H,23,24)/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8113 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -5.83883	SlogP: 4.5689	Reactive groups: 0

Topological Properties
Globularity: 0.0191236	Sterimol/B1: 3.53583	Sterimol/B2: 3.89216	Sterimol/B3: 4.09729
Sterimol/B4: 6.31415	Sterimol/L: 20.2173

Surface and Volume Properties
Accessible surface: 628.557	Positive charged surface: 339.906	Negative charged surface: 277.58	Volume: 341.75
Hydrophobic surface: 479.438	Hydrophilic surface: 149.119

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00339699
ASINEX-ZINC04476013