MMsINC Database Search


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MMsINC code: MMs00831151

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NC)C)c1ccccc1)C

InChI:

InChI=1/C11H16N2O3S/c1-9(11(14)12-2)13(17(3,15)16)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,12,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8074 kcal/mol

Physical Properties
Molecular Weight: 256.326 g/mol	logS: -1.79822	SlogP: 0.5871	Reactive groups: 0

Topological Properties
Globularity: 0.405529	Sterimol/B1: 2.34485	Sterimol/B2: 2.83155	Sterimol/B3: 6.29324
Sterimol/B4: 6.75715	Sterimol/L: 11.8519

Surface and Volume Properties
Accessible surface: 454.093	Positive charged surface: 279.313	Negative charged surface: 174.78	Volume: 234.625
Hydrophobic surface: 344.066	Hydrophilic surface: 110.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.