MMsINC Database Search


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MMsINC code: MMs03873495

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccc(cc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H21NO2S/c1-16-8-10-18(11-9-16)17(2)22-25(23,24)21-14-12-20(13-15-21)19-6-4-3-5-7-19/h3-15,17,22H,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4899 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -6.21827	SlogP: 4.79702	Reactive groups: 0

Topological Properties
Globularity: 0.0594358	Sterimol/B1: 2.65518	Sterimol/B2: 3.66884	Sterimol/B3: 5.55308
Sterimol/B4: 5.82282	Sterimol/L: 19.3422

Surface and Volume Properties
Accessible surface: 611.062	Positive charged surface: 301.913	Negative charged surface: 300.03	Volume: 342.5
Hydrophobic surface: 520.341	Hydrophilic surface: 90.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.