MMsINC Database Search


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MMsINC code: MMs01053897

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CC)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C18H18N2O3S/c1-3-14-5-4-6-16(12-14)20-24(21,22)17-9-7-15(8-10-17)18-11-13(2)19-23-18/h4-12,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5185 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.39078	SlogP: 4.01319	Reactive groups: 0

Topological Properties
Globularity: 0.123558	Sterimol/B1: 2.38635	Sterimol/B2: 2.5814	Sterimol/B3: 5.88099
Sterimol/B4: 8.72977	Sterimol/L: 16.2009

Surface and Volume Properties
Accessible surface: 586.331	Positive charged surface: 323.258	Negative charged surface: 263.073	Volume: 315
Hydrophobic surface: 457.908	Hydrophilic surface: 128.423

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.