MMsINC Database Search


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MMsINC code: MMs01741572

Type: Neutral
Formula: C₁₆H₂₃NO₂S₂

SMILES:

S1C(CC(O)(N(CCc2ccc(OC)cc2)C1=S)C)(C)C

InChI:

InChI=1/C16H23NO2S2/c1-15(2)11-16(3,18)17(14(20)21-15)10-9-12-5-7-13(19-4)8-6-12/h5-8,18H,9-11H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.395 kcal/mol

Physical Properties
Molecular Weight: 325.497 g/mol	logS: -5.24227	SlogP: 3.44857	Reactive groups: 0

Topological Properties
Globularity: 0.0565374	Sterimol/B1: 1.969	Sterimol/B2: 4.41789	Sterimol/B3: 4.68805
Sterimol/B4: 5.28238	Sterimol/L: 17.354

Surface and Volume Properties
Accessible surface: 543.292	Positive charged surface: 333.567	Negative charged surface: 209.725	Volume: 313.75
Hydrophobic surface: 380.71	Hydrophilic surface: 162.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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.