MMsINC Database Search


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MMsINC code: MMs03844569

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

S\1c2cc(S(=O)(=O)C)ccc2N(CC=C)/C/1=N\C(=O)CC

InChI:

InChI=1/C14H16N2O3S2/c1-4-8-16-11-7-6-10(21(3,18)19)9-12(11)20-14(16)15-13(17)5-2/h4,6-7,9H,1,5,8H2,2-3H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7924 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.4396	SlogP: 2.4808	Reactive groups: 0

Topological Properties
Globularity: 0.070559	Sterimol/B1: 3.0714	Sterimol/B2: 4.12037	Sterimol/B3: 4.261
Sterimol/B4: 5.48116	Sterimol/L: 15.87

Surface and Volume Properties
Accessible surface: 528.202	Positive charged surface: 262.134	Negative charged surface: 266.069	Volume: 284.75
Hydrophobic surface: 306.512	Hydrophilic surface: 221.69

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.