MMsINC Database Search


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MMsINC code: MMs01479735

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C19H22N2O3S/c1-14(2)13-20-19(22)16-7-5-8-17(12-16)25(23,24)21-11-10-15-6-3-4-9-18(15)21/h3-9,12,14H,10-11,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6441 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.18305	SlogP: 2.82377	Reactive groups: 0

Topological Properties
Globularity: 0.0648743	Sterimol/B1: 3.76876	Sterimol/B2: 3.83714	Sterimol/B3: 4.87804
Sterimol/B4: 5.64798	Sterimol/L: 17.9755

Surface and Volume Properties
Accessible surface: 610.332	Positive charged surface: 363.661	Negative charged surface: 246.672	Volume: 338
Hydrophobic surface: 476.56	Hydrophilic surface: 133.772

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.