MMsINC Database Search


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MMsINC code: MMs01014026

Type: Ionized
Formula: C₂₁H₁₆N₃O₂S-

SMILES:

S(Cc1ccccc1)c1nc2cccnc2n1Cc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H17N3O2S/c25-20(26)17-10-8-15(9-11-17)13-24-19-18(7-4-12-22-19)23-21(24)27-14-16-5-2-1-3-6-16/h1-12H,13-14H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6857 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -7.0663	SlogP: 3.6682	Reactive groups: 0

Topological Properties
Globularity: 0.0877489	Sterimol/B1: 3.55732	Sterimol/B2: 4.09099	Sterimol/B3: 6.70502
Sterimol/B4: 7.42566	Sterimol/L: 15.6485

Surface and Volume Properties
Accessible surface: 640.746	Positive charged surface: 353.377	Negative charged surface: 287.369	Volume: 350.5
Hydrophobic surface: 489.124	Hydrophilic surface: 151.622

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01014025
CHEMDIV-ZINC06751136