MMsINC Database Search


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MMsINC code: MMs02819471

Type: Neutral
Formula: C₁₁H₉NS

SMILES:

S(c1ccccc1)c1ccncc1

InChI:

InChI=1/C11H9NS/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6586 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.972	SlogP: 3.2328	Reactive groups: 0

Topological Properties
Globularity: 0.1442	Sterimol/B1: 3.59464	Sterimol/B2: 3.63371	Sterimol/B3: 3.73563
Sterimol/B4: 4.52609	Sterimol/L: 12.3314

Surface and Volume Properties
Accessible surface: 385.29	Positive charged surface: 232.601	Negative charged surface: 152.689	Volume: 186.375
Hydrophobic surface: 333.076	Hydrophilic surface: 52.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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.