MMsINC Database Search


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MMsINC code: MMs03873027

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.05 kcal/mol

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

Topological Properties
Globularity: 0.149643	Sterimol/B1: 2.06436	Sterimol/B2: 3.39451	Sterimol/B3: 4.84399
Sterimol/B4: 11.4254	Sterimol/L: 14.2813

Surface and Volume Properties
Accessible surface: 587.37	Positive charged surface: 313.069	Negative charged surface: 274.302	Volume: 341.125
Hydrophobic surface: 539.267	Hydrophilic surface: 48.103

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.