MMsINC Database Search


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MMsINC code: MMs01749569

Type: Neutral
Formula: C₁₅H₁₂N₂S₂

SMILES:

s1c(ccc1\C=N\Cc1cccnc1)-c1sccc1

InChI:

InChI=1/C15H12N2S2/c1-3-12(9-16-7-1)10-17-11-13-5-6-15(19-13)14-4-2-8-18-14/h1-9,11H,10H2/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8319 kcal/mol

Physical Properties
Molecular Weight: 284.407 g/mol	logS: -3.81992	SlogP: 4.7571	Reactive groups: 0

Topological Properties
Globularity: 0.0500393	Sterimol/B1: 2.47844	Sterimol/B2: 3.45735	Sterimol/B3: 3.88524
Sterimol/B4: 6.77272	Sterimol/L: 16.5225

Surface and Volume Properties
Accessible surface: 530.043	Positive charged surface: 292.662	Negative charged surface: 237.381	Volume: 267.75
Hydrophobic surface: 486.937	Hydrophilic surface: 43.106

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.