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MMsINC code: MMs01249985

Type: Ionized
Formula: C₂₀H₁₆NO₅S-

SMILES:

S1\C(=C/c2ccc(OCc3ccccc3)cc2)\C(=O)N(CCC(=O)[O-])C1=O

InChI:

InChI=1/C20H17NO5S/c22-18(23)10-11-21-19(24)17(27-20(21)25)12-14-6-8-16(9-7-14)26-13-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,22,23)/p-1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8539 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.94116	SlogP: 2.7083	Reactive groups: 0

Topological Properties
Globularity: 0.0312421	Sterimol/B1: 3.31963	Sterimol/B2: 3.35745	Sterimol/B3: 3.58541
Sterimol/B4: 4.64663	Sterimol/L: 22.0124

Surface and Volume Properties
Accessible surface: 653.003	Positive charged surface: 330.677	Negative charged surface: 322.326	Volume: 346.125
Hydrophobic surface: 436.347	Hydrophilic surface: 216.656

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:

MMs01249984
ENAMINE-ZINC02330820