MMsINC Database Search


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MMsINC code: MMs00867390

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C11H16N2O3S/c1-3-8-12-17(15,16)11-6-4-10(5-7-11)13-9(2)14/h4-7,12H,3,8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6073 kcal/mol

Physical Properties
Molecular Weight: 256.326 g/mol	logS: -1.96129	SlogP: 1.3333	Reactive groups: 0

Topological Properties
Globularity: 0.0707227	Sterimol/B1: 2.17012	Sterimol/B2: 2.90069	Sterimol/B3: 4.20067
Sterimol/B4: 7.05066	Sterimol/L: 15.4376

Surface and Volume Properties
Accessible surface: 483.686	Positive charged surface: 288.903	Negative charged surface: 194.783	Volume: 234.125
Hydrophobic surface: 327.464	Hydrophilic surface: 156.222

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.