MMsINC Database Search


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MMsINC code: MMs01443116

Type: Neutral
Formula: C₁₅H₂₅NO₂S

SMILES:

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

InChI:

InChI=1/C15H25NO2S/c1-6-12(3)13-8-10-14(11-9-13)19(17,18)16-15(4,5)7-2/h8-12,16H,6-7H2,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8092 kcal/mol

Physical Properties
Molecular Weight: 283.436 g/mol	logS: -4.42584	SlogP: 3.667	Reactive groups: 0

Topological Properties
Globularity: 0.0998858	Sterimol/B1: 2.52588	Sterimol/B2: 3.54925	Sterimol/B3: 3.90634
Sterimol/B4: 7.06817	Sterimol/L: 13.826

Surface and Volume Properties
Accessible surface: 518.354	Positive charged surface: 327.639	Negative charged surface: 190.715	Volume: 286.75
Hydrophobic surface: 356.67	Hydrophilic surface: 161.684

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.