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ENAMINE-ZINC04206181

MMsINC code: MMs01534040

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

S(Cc1ccccc1C#N)CCN

InChI:

InChI=1/C10H12N2S/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4H,5-6,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5591 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -2.39261	SlogP: 2.01658	Reactive groups: 0

Topological Properties
Globularity: 0.0564551	Sterimol/B1: 2.43518	Sterimol/B2: 2.75428	Sterimol/B3: 3.26748
Sterimol/B4: 6.64252	Sterimol/L: 13.7657

Surface and Volume Properties
Accessible surface: 420.011	Positive charged surface: 261.316	Negative charged surface: 158.695	Volume: 196.625
Hydrophobic surface: 256.975	Hydrophilic surface: 163.036

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01534041
ENAMINE-ZINC04206181