MMsINC Database Search


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MMsINC code: MMs03158813

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C11H16N2O3S/c1-8-4-6-10(7-5-8)17(15,16)13-9(2)11(14)12-3/h4-7,9,13H,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)=18.6065 kcal/mol

Physical Properties
Molecular Weight: 256.326 g/mol	logS: -2.19656	SlogP: 0.40782	Reactive groups: 0

Topological Properties
Globularity: 0.156469	Sterimol/B1: 3.23545	Sterimol/B2: 3.34974	Sterimol/B3: 4.07685
Sterimol/B4: 6.57329	Sterimol/L: 12.8315

Surface and Volume Properties
Accessible surface: 475.633	Positive charged surface: 291.092	Negative charged surface: 184.541	Volume: 235.625
Hydrophobic surface: 337.611	Hydrophilic surface: 138.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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.