MMsINC Database Search


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MMsINC code: MMs02460431

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N\N=C/1\CCCC=C\1)c1ccc(cc1)C

InChI:

InChI=1/C13H16N2O2S/c1-11-7-9-13(10-8-11)18(16,17)15-14-12-5-3-2-4-6-12/h3,5,7-10,15H,2,4,6H2,1H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6463 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.45118	SlogP: 2.36942	Reactive groups: 0

Topological Properties
Globularity: 0.112547	Sterimol/B1: 2.44346	Sterimol/B2: 3.05994	Sterimol/B3: 4.54461
Sterimol/B4: 7.17069	Sterimol/L: 14.3251

Surface and Volume Properties
Accessible surface: 499.038	Positive charged surface: 284.351	Negative charged surface: 214.686	Volume: 248.75
Hydrophobic surface: 393.821	Hydrophilic surface: 105.217

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.