MMsINC Database Search


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MMsINC code: MMs03035959

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C12H18N2O3S/c1-8(2)11(12(13)15)14-18(16,17)10-6-4-9(3)5-7-10/h4-8,11,14H,1-3H3,(H2,13,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7185 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.70609	SlogP: 0.78322	Reactive groups: 0

Topological Properties
Globularity: 0.181548	Sterimol/B1: 3.15953	Sterimol/B2: 3.92469	Sterimol/B3: 4.02573
Sterimol/B4: 6.60116	Sterimol/L: 13.462

Surface and Volume Properties
Accessible surface: 467.643	Positive charged surface: 267.735	Negative charged surface: 199.909	Volume: 249.875
Hydrophobic surface: 271.704	Hydrophilic surface: 195.939

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.