MMsINC Database Search


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MMsINC code: MMs02917446

Type: Neutral
Formula: C₁₅H₂₃NO₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H23NO2S/c1-11-7-12(2)10-16(9-11)19(17,18)15-6-5-13(3)14(4)8-15/h5-6,8,11-12H,7,9-10H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9665 kcal/mol

Physical Properties
Molecular Weight: 281.42 g/mol	logS: -3.40397	SlogP: 2.97004	Reactive groups: 0

Topological Properties
Globularity: 0.0874561	Sterimol/B1: 3.00622	Sterimol/B2: 3.47261	Sterimol/B3: 4.80994
Sterimol/B4: 5.28568	Sterimol/L: 14.1944

Surface and Volume Properties
Accessible surface: 512.341	Positive charged surface: 328.767	Negative charged surface: 183.574	Volume: 279.875
Hydrophobic surface: 426.77	Hydrophilic surface: 85.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.