MMsINC Database Search


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MMsINC code: MMs01053892

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(cc1)-c1onc(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9793 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.03603	SlogP: 4.06766	Reactive groups: 0

Topological Properties
Globularity: 0.135688	Sterimol/B1: 1.969	Sterimol/B2: 4.41798	Sterimol/B3: 4.42434
Sterimol/B4: 9.47964	Sterimol/L: 15.0698

Surface and Volume Properties
Accessible surface: 578.703	Positive charged surface: 310.035	Negative charged surface: 268.668	Volume: 313.375
Hydrophobic surface: 478.166	Hydrophilic surface: 100.537

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.