MMsINC Database Search


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MMsINC code: MMs02976043

Type: Neutral
Formula: C₁₅H₂₅NO₂S

SMILES:

S(=O)(=O)(NC(CCCC(C)C)C)Cc1ccccc1

InChI:

InChI=1/C15H25NO2S/c1-13(2)8-7-9-14(3)16-19(17,18)12-15-10-5-4-6-11-15/h4-6,10-11,13-14,16H,7-9,12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7321 kcal/mol

Physical Properties
Molecular Weight: 283.436 g/mol	logS: -4.08397	SlogP: 3.5872	Reactive groups: 0

Topological Properties
Globularity: 0.0967944	Sterimol/B1: 2.39022	Sterimol/B2: 2.5717	Sterimol/B3: 5.32449
Sterimol/B4: 8.00919	Sterimol/L: 15.3424

Surface and Volume Properties
Accessible surface: 552.591	Positive charged surface: 345.121	Negative charged surface: 207.47	Volume: 292.5
Hydrophobic surface: 419.285	Hydrophilic surface: 133.306

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.