MMsINC Database Search


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MMsINC code: MMs02160053

Type: Neutral
Formula: C₁₄H₁₄N₂S

SMILES:

S(\C(=N/c1ccccc1)\Nc1ccccc1)C

InChI:

InChI=1/C14H14N2S/c1-17-14(15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h2-11H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.01 kcal/mol

Physical Properties
Molecular Weight: 242.346 g/mol	logS: -4.55344	SlogP: 4.1492	Reactive groups: 0

Topological Properties
Globularity: 0.113278	Sterimol/B1: 2.39555	Sterimol/B2: 3.04563	Sterimol/B3: 3.7344
Sterimol/B4: 7.92211	Sterimol/L: 13.4595

Surface and Volume Properties
Accessible surface: 482.642	Positive charged surface: 269.122	Negative charged surface: 213.52	Volume: 240.625
Hydrophobic surface: 445.763	Hydrophilic surface: 36.879

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.