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ASINEX-ZINC02223755

MMsINC code: MMs00265723

Type: Ionized
Formula: C₂₁H₁₅N₂O₄S-

SMILES:

S1C(Nc2c3c(ccc2)cccc3)C(=O)N(Cc2ccc(cc2)C(=O)[O-])C1=O

InChI:

InChI=1/C21H16N2O4S/c24-19-18(22-17-7-3-5-14-4-1-2-6-16(14)17)28-21(27)23(19)12-13-8-10-15(11-9-13)20(25)26/h1-11,18,22H,12H2,(H,25,26)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7108 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -6.58827	SlogP: 3.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0767404	Sterimol/B1: 3.36324	Sterimol/B2: 4.09485	Sterimol/B3: 5.84867
Sterimol/B4: 6.56173	Sterimol/L: 18.5854

Surface and Volume Properties
Accessible surface: 621.463	Positive charged surface: 279.834	Negative charged surface: 331.914	Volume: 351.375
Hydrophobic surface: 415.565	Hydrophilic surface: 205.898

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

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:

MMs00265722
ASINEX-ZINC02223755