MMsINC Database Search


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MMsINC code: MMs00115497

Type: Neutral
Formula: C₁₅H₂₃NO₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H23NO2S/c1-12(2)14-4-6-15(7-5-14)19(17,18)16-10-8-13(3)9-11-16/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8639 kcal/mol

Physical Properties
Molecular Weight: 281.42 g/mol	logS: -4.07217	SlogP: 3.2306	Reactive groups: 0

Topological Properties
Globularity: 0.0830658	Sterimol/B1: 3.19419	Sterimol/B2: 3.33631	Sterimol/B3: 4.45852
Sterimol/B4: 5.25567	Sterimol/L: 16.0909

Surface and Volume Properties
Accessible surface: 524.325	Positive charged surface: 349.382	Negative charged surface: 174.944	Volume: 281.75
Hydrophobic surface: 407.777	Hydrophilic surface: 116.548

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

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.