MMsINC Database Search


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MMsINC code: MMs02010167

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

S(CC(=O)N1CCCC1)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H22N2OS/c24-21(22-12-6-7-13-22)16-25-20-15-23(14-17-8-2-1-3-9-17)19-11-5-4-10-18(19)20/h1-5,8-11,15H,6-7,12-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5688 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -4.97705	SlogP: 4.6705	Reactive groups: 0

Topological Properties
Globularity: 0.0501928	Sterimol/B1: 2.2258	Sterimol/B2: 2.388	Sterimol/B3: 5.02928
Sterimol/B4: 9.85169	Sterimol/L: 16.5614

Surface and Volume Properties
Accessible surface: 630.46	Positive charged surface: 388.175	Negative charged surface: 236.997	Volume: 350.375
Hydrophobic surface: 547.774	Hydrophilic surface: 82.686

Pharmacophoric Properties
Hydrogen bond donors: 0	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.