MMsINC Database Search


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MMsINC code: MMs00379596

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

S(CC(=O)NCCc1ccccc1)c1nc2c(cc1CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6342 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.98371	SlogP: 4.24814	Reactive groups: 0

Topological Properties
Globularity: 0.0288432	Sterimol/B1: 2.56345	Sterimol/B2: 2.92138	Sterimol/B3: 4.33902
Sterimol/B4: 9.50898	Sterimol/L: 20.0428

Surface and Volume Properties
Accessible surface: 662.482	Positive charged surface: 400.394	Negative charged surface: 256.119	Volume: 351.75
Hydrophobic surface: 551.181	Hydrophilic surface: 111.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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.