MMsINC Database Search


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MMsINC code: MMs02632609

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S1CCN=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C11H14N2S/c1-2-9-3-5-10(6-4-9)13-11-12-7-8-14-11/h3-6H,2,7-8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7154 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.86756	SlogP: 2.76367	Reactive groups: 0

Topological Properties
Globularity: 0.0444508	Sterimol/B1: 2.30114	Sterimol/B2: 3.09848	Sterimol/B3: 3.6069
Sterimol/B4: 4.7695	Sterimol/L: 14.1302

Surface and Volume Properties
Accessible surface: 428.201	Positive charged surface: 294.886	Negative charged surface: 133.315	Volume: 208.125
Hydrophobic surface: 325.34	Hydrophilic surface: 102.861

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.