MMsINC Database Search


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MMsINC code: MMs02764914

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C21H21NO2S/c1-17-10-6-8-12-19(17)16-22(21-15-9-7-11-18(21)2)25(23,24)20-13-4-3-5-14-20/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9001 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.52459	SlogP: 4.96534	Reactive groups: 0

Topological Properties
Globularity: 0.158837	Sterimol/B1: 2.31105	Sterimol/B2: 3.32048	Sterimol/B3: 4.70234
Sterimol/B4: 9.20083	Sterimol/L: 15.1517

Surface and Volume Properties
Accessible surface: 553.837	Positive charged surface: 309.955	Negative charged surface: 243.882	Volume: 342.75
Hydrophobic surface: 514.812	Hydrophilic surface: 39.025

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.