MMsINC Database Search


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MMsINC code: MMs00325907

Type: Neutral
Formula: C₁₆H₁₃NOS

SMILES:

s1c2c(nc1\C=C\c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C16H13NOS/c1-18-13-9-6-12(7-10-13)8-11-16-17-14-4-2-3-5-15(14)19-16/h2-11H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.051 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -4.19947	SlogP: 4.4753	Reactive groups: 0

Topological Properties
Globularity: 0.00229762	Sterimol/B1: 2.37447	Sterimol/B2: 2.37465	Sterimol/B3: 3.04598
Sterimol/B4: 5.39844	Sterimol/L: 18.1566

Surface and Volume Properties
Accessible surface: 514.864	Positive charged surface: 288.457	Negative charged surface: 226.407	Volume: 260.5
Hydrophobic surface: 472.792	Hydrophilic surface: 42.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.