MMsINC Database Search


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MMsINC code: MMs01135083

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

S(Cc1ccc(cc1)C)c1ncc(n1C(C)c1ccccc1)CO

InChI:

InChI=1/C20H22N2OS/c1-15-8-10-17(11-9-15)14-24-20-21-12-19(13-23)22(20)16(2)18-6-4-3-5-7-18/h3-12,16,23H,13-14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9429 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -5.76712	SlogP: 5.21372	Reactive groups: 0

Topological Properties
Globularity: 0.0784094	Sterimol/B1: 3.64213	Sterimol/B2: 3.85863	Sterimol/B3: 4.01833
Sterimol/B4: 6.14383	Sterimol/L: 17.244

Surface and Volume Properties
Accessible surface: 613.104	Positive charged surface: 402.471	Negative charged surface: 210.633	Volume: 338
Hydrophobic surface: 512.181	Hydrophilic surface: 100.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.