MMsINC Database Search


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MMsINC code: MMs00343892

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

s1cccc1CNCC(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C19H18N2OS/c22-19(14-20-13-16-9-6-12-23-16)21-18-11-5-4-10-17(18)15-7-2-1-3-8-15/h1-12,20H,13-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0004 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.35486	SlogP: 4.4098	Reactive groups: 0

Topological Properties
Globularity: 0.0401059	Sterimol/B1: 2.53059	Sterimol/B2: 3.42009	Sterimol/B3: 3.63386
Sterimol/B4: 9.33713	Sterimol/L: 16.9552

Surface and Volume Properties
Accessible surface: 595.452	Positive charged surface: 320.825	Negative charged surface: 270.662	Volume: 318.875
Hydrophobic surface: 541.117	Hydrophilic surface: 54.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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.