MMsINC Database Search


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MMsINC code: MMs02976298

Type: Neutral
Formula: C₁₅H₂₅NO₂S

SMILES:

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

InChI:

InChI=1/C15H25NO2S/c1-12(2)6-5-7-14(4)16-19(17,18)15-10-8-13(3)9-11-15/h8-12,14,16H,5-7H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.611 kcal/mol

Physical Properties
Molecular Weight: 283.436 g/mol	logS: -4.61385	SlogP: 3.48812	Reactive groups: 0

Topological Properties
Globularity: 0.055681	Sterimol/B1: 3.23916	Sterimol/B2: 3.63141	Sterimol/B3: 3.69775
Sterimol/B4: 5.24429	Sterimol/L: 17.3975

Surface and Volume Properties
Accessible surface: 549.144	Positive charged surface: 350.096	Negative charged surface: 199.048	Volume: 291.75
Hydrophobic surface: 419.718	Hydrophilic surface: 129.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.