MMsINC Database Search


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MMsINC code: MMs03163277

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1cc(ccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9035 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.83804	SlogP: 4.96534	Reactive groups: 0

Topological Properties
Globularity: 0.264242	Sterimol/B1: 4.05572	Sterimol/B2: 5.55494	Sterimol/B3: 5.83157
Sterimol/B4: 6.7273	Sterimol/L: 13.2127

Surface and Volume Properties
Accessible surface: 560.084	Positive charged surface: 305.035	Negative charged surface: 255.049	Volume: 342.5
Hydrophobic surface: 500.047	Hydrophilic surface: 60.037

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.