MMsINC Database Search


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MMsINC code: MMs02620256

Type: Neutral
Formula: C₁₅H₁₃N₂O₂S+

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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8695 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.99953	SlogP: 2.7839	Reactive groups: 0

Topological Properties
Globularity: 0.11642	Sterimol/B1: 2.43117	Sterimol/B2: 3.27929	Sterimol/B3: 4.15337
Sterimol/B4: 7.51169	Sterimol/L: 13.3389

Surface and Volume Properties
Accessible surface: 482.733	Positive charged surface: 258.793	Negative charged surface: 223.939	Volume: 260.25
Hydrophobic surface: 319.084	Hydrophilic surface: 163.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02620257
PHARMEK-ZINC01273739