MMsINC Database Search


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MMsINC code: MMs01249278

Type: Neutral
Formula: C₁₆H₁₃NOS₂

SMILES:

S\1c2c(cccc2)C(=S)/C/1=C/Nc1ccccc1OC

InChI:

InChI=1/C16H13NOS2/c1-18-13-8-4-3-7-12(13)17-10-15-16(19)11-6-2-5-9-14(11)20-15/h2-10,17H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8448 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -5.4969	SlogP: 4.4724	Reactive groups: 0

Topological Properties
Globularity: 0.00276361	Sterimol/B1: 2.37218	Sterimol/B2: 2.37693	Sterimol/B3: 2.51984
Sterimol/B4: 7.95732	Sterimol/L: 16.0664

Surface and Volume Properties
Accessible surface: 533.347	Positive charged surface: 279.018	Negative charged surface: 254.33	Volume: 279.75
Hydrophobic surface: 416.621	Hydrophilic surface: 116.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.