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PUBCHEM-ZINC05531867

MMsINC code: MMs03300123

Type: Ionized
Formula: C₂₂H₁₅N₂O₄S-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N=C1Nc1ccc(cc1)C

InChI:

InChI=1/C22H16N2O4S/c1-13-2-8-16(9-3-13)23-22-24-20(25)19(29-22)12-17-10-11-18(28-17)14-4-6-15(7-5-14)21(26)27/h2-12H,1H3,(H,26,27)(H,23,24,25)/p-1/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3089 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -7.85981	SlogP: 3.70092	Reactive groups: 0

Topological Properties
Globularity: 0.00134611	Sterimol/B1: 2.2012	Sterimol/B2: 2.52112	Sterimol/B3: 5.47285
Sterimol/B4: 7.37784	Sterimol/L: 19.9485

Surface and Volume Properties
Accessible surface: 665.806	Positive charged surface: 318.075	Negative charged surface: 347.731	Volume: 366.25
Hydrophobic surface: 464.577	Hydrophilic surface: 201.229

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

MMs03300122
PUBCHEM-ZINC05531867