MMsINC Database Search


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MMsINC code: MMs02769932

Type: Neutral
Formula: C₂₀H₂₄N₂S

SMILES:

S=C(NC1CCCC1)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H24N2S/c23-20(21-19-13-7-8-14-19)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7683 kcal/mol

Physical Properties
Molecular Weight: 324.492 g/mol	logS: -5.44364	SlogP: 5.0387	Reactive groups: 0

Topological Properties
Globularity: 0.108876	Sterimol/B1: 2.3608	Sterimol/B2: 3.83923	Sterimol/B3: 3.88526
Sterimol/B4: 9.68424	Sterimol/L: 14.2965

Surface and Volume Properties
Accessible surface: 577.6	Positive charged surface: 344.195	Negative charged surface: 233.405	Volume: 338.5
Hydrophobic surface: 522.785	Hydrophilic surface: 54.815

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.