MMsINC Database Search


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MMsINC code: MMs01636129

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C(=O)NCCCCC

InChI:

InChI=1/C14H22N2O3S/c1-3-5-6-11-15-14(17)12-7-9-13(10-8-12)20(18,19)16-4-2/h7-10,16H,3-6,11H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.32066 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -3.25562	SlogP: 1.9048	Reactive groups: 0

Topological Properties
Globularity: 0.0362802	Sterimol/B1: 3.41271	Sterimol/B2: 3.80335	Sterimol/B3: 4.22261
Sterimol/B4: 5.58492	Sterimol/L: 18.5529

Surface and Volume Properties
Accessible surface: 579.033	Positive charged surface: 375.394	Negative charged surface: 203.639	Volume: 287.375
Hydrophobic surface: 404.816	Hydrophilic surface: 174.217

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.