MMsINC Database Search


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MMsINC code: MMs00609806

Type: Neutral
Formula: C₁₃H₁₂N₂S₂

SMILES:

s1c(ccc1C)CNc1sc2c(n1)cccc2

InChI:

InChI=1/C13H12N2S2/c1-9-6-7-10(16-9)8-14-13-15-11-4-2-3-5-12(11)17-13/h2-7H,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0157 kcal/mol

Physical Properties
Molecular Weight: 260.385 g/mol	logS: -4.35615	SlogP: 4.54472	Reactive groups: 0

Topological Properties
Globularity: 0.0320858	Sterimol/B1: 2.84021	Sterimol/B2: 3.39759	Sterimol/B3: 4.25723
Sterimol/B4: 4.37409	Sterimol/L: 16.7836

Surface and Volume Properties
Accessible surface: 488.856	Positive charged surface: 258.626	Negative charged surface: 230.229	Volume: 241.125
Hydrophobic surface: 429.355	Hydrophilic surface: 59.501

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.