MMsINC Database Search


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MMsINC code: MMs00362492

Type: Neutral
Formula: C₁₆H₁₇NO₂S₂

SMILES:

S(=O)(=O)(N=S(Cc1ccccc1)CC=C)c1ccccc1

InChI:

InChI=1/C16H17NO2S2/c1-2-13-20(14-15-9-5-3-6-10-15)17-21(18,19)16-11-7-4-8-12-16/h2-12H,1,13-14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1202 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -4.76744	SlogP: 3.9349	Reactive groups: 0

Topological Properties
Globularity: 0.0919293	Sterimol/B1: 2.23432	Sterimol/B2: 3.59063	Sterimol/B3: 4.30039
Sterimol/B4: 6.97144	Sterimol/L: 16.509

Surface and Volume Properties
Accessible surface: 544.095	Positive charged surface: 284.867	Negative charged surface: 259.228	Volume: 295.25
Hydrophobic surface: 438.049	Hydrophilic surface: 106.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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.