MMsINC Database Search


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MMsINC code: MMs00527679

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S=C(NCCc1ccccc1)c1ccccc1OCC

InChI:

InChI=1/C17H19NOS/c1-2-19-16-11-7-6-10-15(16)17(20)18-13-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.767 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.97293	SlogP: 3.59307	Reactive groups: 0

Topological Properties
Globularity: 0.0444327	Sterimol/B1: 1.96919	Sterimol/B2: 3.61584	Sterimol/B3: 3.6193
Sterimol/B4: 8.8529	Sterimol/L: 15.821

Surface and Volume Properties
Accessible surface: 554.488	Positive charged surface: 333.365	Negative charged surface: 221.123	Volume: 291.625
Hydrophobic surface: 478.938	Hydrophilic surface: 75.55

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: no related molecules available.