MMsINC Database Search


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MMsINC code: MMs00960909

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CC)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C19H22N2O3S/c1-3-14-6-5-7-16(12-14)20-25(23,24)17-8-9-18-15(13-17)10-11-21(18)19(22)4-2/h5-9,12-13,20H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2961 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.52496	SlogP: 3.34884	Reactive groups: 0

Topological Properties
Globularity: 0.145263	Sterimol/B1: 2.49529	Sterimol/B2: 2.87705	Sterimol/B3: 5.53574
Sterimol/B4: 8.57724	Sterimol/L: 16.4175

Surface and Volume Properties
Accessible surface: 609.384	Positive charged surface: 385.912	Negative charged surface: 223.472	Volume: 337.375
Hydrophobic surface: 457.839	Hydrophilic surface: 151.545

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.