MMsINC Database Search


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MMsINC code: MMs01377010

Type: Neutral
Formula: C₁₉H₁₉NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H19NO2S2/c21-24(22,19-12-7-15-23-19)20-14-13-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-12,15,18,20H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8501 kcal/mol

Physical Properties
Molecular Weight: 357.498 g/mol	logS: -4.86147	SlogP: 4.2486	Reactive groups: 0

Topological Properties
Globularity: 0.172504	Sterimol/B1: 2.09709	Sterimol/B2: 4.03354	Sterimol/B3: 4.88636
Sterimol/B4: 8.74013	Sterimol/L: 15.5925

Surface and Volume Properties
Accessible surface: 609.216	Positive charged surface: 299.351	Negative charged surface: 309.865	Volume: 334.125
Hydrophobic surface: 524.804	Hydrophilic surface: 84.412

Pharmacophoric Properties
Hydrogen bond donors: 1	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.