MMsINC Database Search


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MMsINC code: MMs00834015

Type: Neutral
Formula: C₁₆H₁₅NO₂S₂

SMILES:

S(=O)(=O)(CC(SC#N)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C16H15NO2S2/c1-13-7-5-6-10-16(13)21(18,19)11-15(20-12-17)14-8-3-2-4-9-14/h2-10,15H,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.159 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -4.87915	SlogP: 3.8198	Reactive groups: 0

Topological Properties
Globularity: 0.143325	Sterimol/B1: 2.9205	Sterimol/B2: 3.0367	Sterimol/B3: 5.18351
Sterimol/B4: 6.03859	Sterimol/L: 14.3103

Surface and Volume Properties
Accessible surface: 527.151	Positive charged surface: 249.222	Negative charged surface: 277.928	Volume: 291.25
Hydrophobic surface: 385.998	Hydrophilic surface: 141.153

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

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.