MMsINC Database Search


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MMsINC code: MMs02759539

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CCc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H20N2O2S/c1-16-8-12-20(13-9-16)25(23,24)22-19-7-4-5-17(15-19)10-11-18-6-2-3-14-21-18/h2-9,12-15,22H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4266 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -4.27982	SlogP: 3.97596	Reactive groups: 0

Topological Properties
Globularity: 0.101198	Sterimol/B1: 2.29402	Sterimol/B2: 2.84732	Sterimol/B3: 5.56572
Sterimol/B4: 8.15582	Sterimol/L: 16.7879

Surface and Volume Properties
Accessible surface: 624.559	Positive charged surface: 366.78	Negative charged surface: 257.779	Volume: 338.5
Hydrophobic surface: 537.144	Hydrophilic surface: 87.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.