MMsINC Database Search


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MMsINC code: MMs02051391

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1c(nc(C)c1CCNC(=O)c1ccc(OCC)cc1)-c1ccccc1

InChI:

InChI=1/C21H22N2O2S/c1-3-25-18-11-9-16(10-12-18)20(24)22-14-13-19-15(2)23-21(26-19)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5854 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.75957	SlogP: 4.48969	Reactive groups: 0

Topological Properties
Globularity: 0.0349163	Sterimol/B1: 2.45243	Sterimol/B2: 4.40537	Sterimol/B3: 5.02673
Sterimol/B4: 5.37674	Sterimol/L: 22.9944

Surface and Volume Properties
Accessible surface: 677.696	Positive charged surface: 406.723	Negative charged surface: 270.973	Volume: 362.125
Hydrophobic surface: 587.656	Hydrophilic surface: 90.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.