MMsINC Database Search


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MMsINC code: MMs00059914

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N2O3S/c1-12-3-5-14(6-4-12)11-17-22(20,21)16-9-7-15(8-10-16)18-13(2)19/h3-10,17H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3089 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.67413	SlogP: 2.69832	Reactive groups: 0

Topological Properties
Globularity: 0.0531446	Sterimol/B1: 2.66552	Sterimol/B2: 3.74584	Sterimol/B3: 3.99002
Sterimol/B4: 6.67127	Sterimol/L: 18.6093

Surface and Volume Properties
Accessible surface: 570.554	Positive charged surface: 314.307	Negative charged surface: 256.247	Volume: 294.75
Hydrophobic surface: 436.374	Hydrophilic surface: 134.18

Pharmacophoric Properties
Hydrogen bond donors: 2	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.