MMsINC Database Search


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MMsINC code: MMs02068166

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C13H20N2O3S/c1-13(2,3)15-19(17,18)10-9-14-12(16)11-7-5-4-6-8-11/h4-8,15H,9-10H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4404 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.3211	SlogP: 1.1343	Reactive groups: 0

Topological Properties
Globularity: 0.0430849	Sterimol/B1: 2.09908	Sterimol/B2: 4.34437	Sterimol/B3: 4.56225
Sterimol/B4: 4.73185	Sterimol/L: 16.3424

Surface and Volume Properties
Accessible surface: 523.725	Positive charged surface: 301.004	Negative charged surface: 222.721	Volume: 267.125
Hydrophobic surface: 355.397	Hydrophilic surface: 168.328

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.