MMsINC Database Search


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MMsINC code: MMs01523663

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCCCC

InChI:

InChI=1/C19H22N2O3S/c1-2-3-12-20-19(22)16-8-6-9-17(14-16)25(23,24)21-13-11-15-7-4-5-10-18(15)21/h4-10,14H,2-3,11-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5961 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.4965	SlogP: 2.96787	Reactive groups: 0

Topological Properties
Globularity: 0.0647011	Sterimol/B1: 2.94868	Sterimol/B2: 4.65162	Sterimol/B3: 4.9176
Sterimol/B4: 5.91861	Sterimol/L: 19.2281

Surface and Volume Properties
Accessible surface: 627.708	Positive charged surface: 383.362	Negative charged surface: 244.346	Volume: 339.375
Hydrophobic surface: 507.526	Hydrophilic surface: 120.182

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.