MMsINC Database Search


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MMsINC code: MMs00684131

Type: Neutral
Formula: C₁₅H₁₀N₂O₂S

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C15H10N2O2S/c18-14-13(9-11-5-4-8-16-10-11)20-15(19)17(14)12-6-2-1-3-7-12/h1-10H/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5829 kcal/mol

Physical Properties
Molecular Weight: 282.323 g/mol	logS: -3.55039	SlogP: 3.3225	Reactive groups: 0

Topological Properties
Globularity: 0.102318	Sterimol/B1: 2.97376	Sterimol/B2: 3.47501	Sterimol/B3: 3.60437
Sterimol/B4: 7.06328	Sterimol/L: 13.1751

Surface and Volume Properties
Accessible surface: 485.354	Positive charged surface: 265.455	Negative charged surface: 219.899	Volume: 251.5
Hydrophobic surface: 367.915	Hydrophilic surface: 117.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00684132
CHEMBRIDGE-ZINC01188617