MMsINC Database Search


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MMsINC code: MMs02922175

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)=37.6839 kcal/mol

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

Topological Properties
Globularity: 0.0826611	Sterimol/B1: 3.74239	Sterimol/B2: 4.4039	Sterimol/B3: 4.54096
Sterimol/B4: 4.58873	Sterimol/L: 17.4566

Surface and Volume Properties
Accessible surface: 581.038	Positive charged surface: 329.45	Negative charged surface: 251.588	Volume: 327
Hydrophobic surface: 451.886	Hydrophilic surface: 129.152

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.