MMsINC Database Search


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MMsINC code: MMs02772590

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccc(C)c1C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-15-7-6-10-20(16(15)2)22-21(24)14-23(3)27(25,26)19-12-11-17-8-4-5-9-18(17)13-19/h4-13H,14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8328 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.80714	SlogP: 3.71584	Reactive groups: 0

Topological Properties
Globularity: 0.102185	Sterimol/B1: 2.90221	Sterimol/B2: 4.53933	Sterimol/B3: 5.42494
Sterimol/B4: 7.48874	Sterimol/L: 13.9284

Surface and Volume Properties
Accessible surface: 590.79	Positive charged surface: 353.079	Negative charged surface: 231.734	Volume: 362.25
Hydrophobic surface: 507.43	Hydrophilic surface: 83.36

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.