MMsINC Database Search


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MMsINC code: MMs02620257

Type: Ionized
Formula: C₁₅H₁₂N₂O₂S

SMILES:

s1c2c([n+](Cc3ccc(cc3)C(=O)[O-])c1N)cccc2

InChI:

InChI=1/C15H12N2O2S/c16-15-17(12-3-1-2-4-13(12)20-15)9-10-5-7-11(8-6-10)14(18)19/h1-8,16H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0968 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -4.25998	SlogP: 1.4492	Reactive groups: 0

Topological Properties
Globularity: 0.134181	Sterimol/B1: 2.38279	Sterimol/B2: 2.98936	Sterimol/B3: 4.3658
Sterimol/B4: 6.09401	Sterimol/L: 15.0272

Surface and Volume Properties
Accessible surface: 480.418	Positive charged surface: 238.463	Negative charged surface: 241.955	Volume: 259
Hydrophobic surface: 330.427	Hydrophilic surface: 149.991

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

MMs02620256
PHARMEK-ZINC01273739