MMsINC Database Search


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MMsINC code: MMs02824893

Type: Neutral
Formula: C₁₅H₁₃NOS

SMILES:

S1c2c(Nc3c1cccc3)cc(cc2)C(=O)CC

InChI:

InChI=1/C15H13NOS/c1-2-13(17)10-7-8-15-12(9-10)16-11-5-3-4-6-14(11)18-15/h3-9,16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2105 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -4.12329	SlogP: 4.4875	Reactive groups: 0

Topological Properties
Globularity: 0.0154302	Sterimol/B1: 2.33426	Sterimol/B2: 2.97541	Sterimol/B3: 3.32219
Sterimol/B4: 5.32279	Sterimol/L: 16.0651

Surface and Volume Properties
Accessible surface: 471.142	Positive charged surface: 269.302	Negative charged surface: 201.839	Volume: 244.625
Hydrophobic surface: 365.918	Hydrophilic surface: 105.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.