MMsINC Database Search


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MMsINC code: MMs02922177

Type: Neutral
Formula: C₁₇H₂₃NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NC(CC)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C17H23NO2S2/c1-4-13(3)14-8-10-15(11-9-14)16(5-2)18-22(19,20)17-7-6-12-21-17/h6-13,16,18H,4-5H2,1-3H3/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7444 kcal/mol

Physical Properties
Molecular Weight: 337.508 g/mol	logS: -5.50433	SlogP: 4.7867	Reactive groups: 0

Topological Properties
Globularity: 0.123736	Sterimol/B1: 3.3691	Sterimol/B2: 4.17568	Sterimol/B3: 4.84628
Sterimol/B4: 5.53719	Sterimol/L: 13.9005

Surface and Volume Properties
Accessible surface: 556.495	Positive charged surface: 332.485	Negative charged surface: 224.01	Volume: 324.125
Hydrophobic surface: 422.885	Hydrophilic surface: 133.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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.