MMsINC Database Search


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MMsINC code: MMs00849411

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CCc1ncccc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C15H18N2O3S/c1-17(12-10-13-5-3-4-11-16-13)21(18,19)15-8-6-14(20-2)7-9-15/h3-9,11H,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7053 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.07297	SlogP: 1.95337	Reactive groups: 0

Topological Properties
Globularity: 0.0530465	Sterimol/B1: 2.30712	Sterimol/B2: 2.54696	Sterimol/B3: 4.85196
Sterimol/B4: 7.4158	Sterimol/L: 17.0351

Surface and Volume Properties
Accessible surface: 547.916	Positive charged surface: 368.953	Negative charged surface: 178.963	Volume: 286.375
Hydrophobic surface: 481.258	Hydrophilic surface: 66.658

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.