MMsINC Database Search


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MMsINC code: MMs02688111

Type: Neutral
Formula: C₂₁H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO2S/c23-25(24,22-15-14-18-8-4-5-9-20(18)16-22)21-12-10-19(11-13-21)17-6-2-1-3-7-17/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0484 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -5.67659	SlogP: 4.36697	Reactive groups: 0

Topological Properties
Globularity: 0.0450849	Sterimol/B1: 2.11821	Sterimol/B2: 3.90899	Sterimol/B3: 4.43458
Sterimol/B4: 5.47363	Sterimol/L: 18.9659

Surface and Volume Properties
Accessible surface: 587.731	Positive charged surface: 300.541	Negative charged surface: 276.119	Volume: 333.25
Hydrophobic surface: 533.957	Hydrophilic surface: 53.774

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.