MMsINC Database Search


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MMsINC code: MMs02632648

Type: Neutral
Formula: C₁₅H₁₄N₂S

SMILES:

S1CCN=C1Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C15H14N2S/c1-2-6-12(7-3-1)13-8-4-5-9-14(13)17-15-16-10-11-18-15/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9157 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -5.3048	SlogP: 3.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0611811	Sterimol/B1: 2.39255	Sterimol/B2: 2.8849	Sterimol/B3: 2.9035
Sterimol/B4: 8.35487	Sterimol/L: 13.2754

Surface and Volume Properties
Accessible surface: 474.467	Positive charged surface: 289.927	Negative charged surface: 181.283	Volume: 250
Hydrophobic surface: 410.534	Hydrophilic surface: 63.933

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.