MMsINC Database Search


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MMsINC code: MMs03790444

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(ccc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O2S/c1-17-5-4-8-20(15-17)22-11-13-23(14-12-22)26(24,25)21-10-9-18-6-2-3-7-19(18)16-21/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.617 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.52083	SlogP: 3.65912	Reactive groups: 0

Topological Properties
Globularity: 0.16931	Sterimol/B1: 3.23231	Sterimol/B2: 3.9897	Sterimol/B3: 5.38697
Sterimol/B4: 6.8651	Sterimol/L: 15.578

Surface and Volume Properties
Accessible surface: 604.452	Positive charged surface: 347.478	Negative charged surface: 246.612	Volume: 348.125
Hydrophobic surface: 534.702	Hydrophilic surface: 69.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.