MMsINC Database Search


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MMsINC code: MMs01016759

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NCCCC)c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-2-3-12-20-19(22)16-9-10-18-15(14-16)11-13-21(18)25(23,24)17-7-5-4-6-8-17/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)=60.8756 kcal/mol

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

Topological Properties
Globularity: 0.0445315	Sterimol/B1: 3.6811	Sterimol/B2: 3.87049	Sterimol/B3: 4.04798
Sterimol/B4: 7.2636	Sterimol/L: 18.877

Surface and Volume Properties
Accessible surface: 619.141	Positive charged surface: 381.321	Negative charged surface: 237.82	Volume: 337.625
Hydrophobic surface: 498.939	Hydrophilic surface: 120.202

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.