MMsINC Database Search


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MMsINC code: MMs03179774

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCC=C)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C16H16N2O3S/c1-2-12-17-22(20,21)15-10-8-14(9-11-15)18-16(19)13-6-4-3-5-7-13/h2-11,17H,1,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0886 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.68908	SlogP: 2.4032	Reactive groups: 0

Topological Properties
Globularity: 0.0497618	Sterimol/B1: 2.097	Sterimol/B2: 2.097	Sterimol/B3: 4.98826
Sterimol/B4: 7.2623	Sterimol/L: 17.6827

Surface and Volume Properties
Accessible surface: 564.795	Positive charged surface: 290.105	Negative charged surface: 274.689	Volume: 291.875
Hydrophobic surface: 384.994	Hydrophilic surface: 179.801

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.