MMsINC Database Search


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MMsINC code: MMs01503925

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1C)C(=O)NC(CC)(C)C

InChI:

InChI=1/C21H28N2O3S/c1-6-21(4,5)22-20(24)17-14-13-16(3)19(15-17)27(25,26)23(7-2)18-11-9-8-10-12-18/h8-15H,6-7H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.35 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -4.93951	SlogP: 4.12862	Reactive groups: 0

Topological Properties
Globularity: 0.151445	Sterimol/B1: 4.75848	Sterimol/B2: 5.12197	Sterimol/B3: 5.38639
Sterimol/B4: 7.03297	Sterimol/L: 15.0062

Surface and Volume Properties
Accessible surface: 632.533	Positive charged surface: 386.749	Negative charged surface: 245.784	Volume: 379.875
Hydrophobic surface: 501.387	Hydrophilic surface: 131.146

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.