MMsINC Database Search


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MMsINC code: MMs00282602

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(n1c2cc(C)c(cc2nc1)C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H22N2O3S/c1-4-5-10-24-16-6-8-17(9-7-16)25(22,23)21-13-20-18-11-14(2)15(3)12-19(18)21/h6-9,11-13H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.356 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -5.78796	SlogP: 4.06904	Reactive groups: 0

Topological Properties
Globularity: 0.0814832	Sterimol/B1: 3.24019	Sterimol/B2: 3.28796	Sterimol/B3: 4.81218
Sterimol/B4: 7.39199	Sterimol/L: 17.9369

Surface and Volume Properties
Accessible surface: 616.194	Positive charged surface: 375.258	Negative charged surface: 240.936	Volume: 339.5
Hydrophobic surface: 503.459	Hydrophilic surface: 112.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.