MMsINC Database Search


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MMsINC code: MMs02446992

Type: Neutral
Formula: C₁₄H₁₂N₂S

SMILES:

S(C(N)=N)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C14H12N2S/c15-14(16)17-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H3,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2691 kcal/mol

Physical Properties
Molecular Weight: 240.33 g/mol	logS: -5.43438	SlogP: 3.47857	Reactive groups: 0

Topological Properties
Globularity: 0.0597631	Sterimol/B1: 1.34612	Sterimol/B2: 3.63919	Sterimol/B3: 4.61082
Sterimol/B4: 6.85338	Sterimol/L: 12.5391

Surface and Volume Properties
Accessible surface: 436.95	Positive charged surface: 224.613	Negative charged surface: 202.746	Volume: 230.625
Hydrophobic surface: 302.006	Hydrophilic surface: 134.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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.