MMsINC Database Search


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MMsINC code: MMs02976971

Type: Neutral
Formula: C₁₆H₁₉NO₂S₂

SMILES:

S(=O)(=O)(NCCSCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H19NO2S2/c1-14-7-9-16(10-8-14)21(18,19)17-11-12-20-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2046 kcal/mol

Physical Properties
Molecular Weight: 321.465 g/mol	logS: -4.45656	SlogP: 3.47312	Reactive groups: 0

Topological Properties
Globularity: 0.0567105	Sterimol/B1: 2.29776	Sterimol/B2: 3.29734	Sterimol/B3: 3.82107
Sterimol/B4: 7.98277	Sterimol/L: 17.4693

Surface and Volume Properties
Accessible surface: 593.598	Positive charged surface: 330.521	Negative charged surface: 263.077	Volume: 304.375
Hydrophobic surface: 478.84	Hydrophilic surface: 114.758

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.