MMsINC Database Search


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MMsINC code: MMs02388097

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N(N=O)CCCC)c1ccc(cc1)C

InChI:

InChI=1/C11H16N2O3S/c1-3-4-9-13(12-14)17(15,16)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8658 kcal/mol

Physical Properties
Molecular Weight: 256.326 g/mol	logS: -3.17433	SlogP: 2.46722	Reactive groups: 0

Topological Properties
Globularity: 0.11841	Sterimol/B1: 2.11611	Sterimol/B2: 2.99531	Sterimol/B3: 4.41935
Sterimol/B4: 7.91337	Sterimol/L: 12.2294

Surface and Volume Properties
Accessible surface: 456.287	Positive charged surface: 268.537	Negative charged surface: 187.75	Volume: 235.625
Hydrophobic surface: 377.188	Hydrophilic surface: 79.099

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.