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MMsINC code: MMs03149749

Type: Ionized
Formula: C₂₁H₁₆NO₅S-

SMILES:

S1\C(=C/c2ccc(OCc3ccc(cc3)C(=O)[O-])cc2)\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C21H17NO5S/c1-2-11-22-19(23)18(28-21(22)26)12-14-5-9-17(10-6-14)27-13-15-3-7-16(8-4-15)20(24)25/h2-10,12H,1,11,13H2,(H,24,25)/p-1/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2865 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.52903	SlogP: 3.1178	Reactive groups: 0

Topological Properties
Globularity: 0.0444253	Sterimol/B1: 2.097	Sterimol/B2: 2.57551	Sterimol/B3: 4.64405
Sterimol/B4: 8.03776	Sterimol/L: 20.2641

Surface and Volume Properties
Accessible surface: 666.542	Positive charged surface: 334.812	Negative charged surface: 331.73	Volume: 359.375
Hydrophobic surface: 407.381	Hydrophilic surface: 259.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03149748
PUBCHEM-ZINC04664430