MMsINC Database Search


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MMsINC code: MMs02976297

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4639 kcal/mol

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

Topological Properties
Globularity: 0.200791	Sterimol/B1: 2.11001	Sterimol/B2: 2.93671	Sterimol/B3: 5.05792
Sterimol/B4: 9.86391	Sterimol/L: 11.7195

Surface and Volume Properties
Accessible surface: 524.405	Positive charged surface: 342.234	Negative charged surface: 182.171	Volume: 292
Hydrophobic surface: 394.837	Hydrophilic surface: 129.568

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.