MMsINC Database Search


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MMsINC code: MMs02256997

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S₂

SMILES:

S(=O)(=O)(N(CCC)c1ccccc1)c1ccc(N=C=S)cc1

InChI:

InChI=1/C16H16N2O2S2/c1-2-12-18(15-6-4-3-5-7-15)22(19,20)16-10-8-14(9-11-16)17-13-21/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9542 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -4.83487	SlogP: 4.0262	Reactive groups: 1

Topological Properties
Globularity: 0.148331	Sterimol/B1: 2.02364	Sterimol/B2: 2.38532	Sterimol/B3: 5.79819
Sterimol/B4: 8.28526	Sterimol/L: 16.182

Surface and Volume Properties
Accessible surface: 548.269	Positive charged surface: 263.82	Negative charged surface: 284.449	Volume: 303.75
Hydrophobic surface: 355.968	Hydrophilic surface: 192.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.