MMsINC Database Search


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MMsINC code: MMs00316437

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S1(=O)(=O)CC(Nc2ccc(OC)cc2)C(NCc2ccccc2)C1

InChI:

InChI=1/C18H22N2O3S/c1-23-16-9-7-15(8-10-16)20-18-13-24(21,22)12-17(18)19-11-14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4968 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.02657	SlogP: 2.3289	Reactive groups: 0

Topological Properties
Globularity: 0.112949	Sterimol/B1: 2.33864	Sterimol/B2: 3.57847	Sterimol/B3: 5.5015
Sterimol/B4: 8.81538	Sterimol/L: 16.0174

Surface and Volume Properties
Accessible surface: 613.607	Positive charged surface: 368.563	Negative charged surface: 245.044	Volume: 327.875
Hydrophobic surface: 501.211	Hydrophilic surface: 112.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.