MMsINC Database Search


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MMsINC code: MMs01454069

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

s1cccc1CNC(C(=O)Nc1cc(ccc1C)C)c1ccccc1

InChI:

InChI=1/C21H22N2OS/c1-15-10-11-16(2)19(13-15)23-21(24)20(17-7-4-3-5-8-17)22-14-18-9-6-12-25-18/h3-13,20,22H,14H2,1-2H3,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2408 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.33077	SlogP: 5.19644	Reactive groups: 0

Topological Properties
Globularity: 0.0707581	Sterimol/B1: 2.00064	Sterimol/B2: 3.73877	Sterimol/B3: 4.02325
Sterimol/B4: 10.2867	Sterimol/L: 16.0541

Surface and Volume Properties
Accessible surface: 634.67	Positive charged surface: 353.657	Negative charged surface: 281.013	Volume: 350.875
Hydrophobic surface: 597.946	Hydrophilic surface: 36.724

Pharmacophoric Properties
Hydrogen bond donors: 2	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.