MMsINC Database Search


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MMsINC code: MMs00441883

Type: Neutral
Formula: C₁₈H₂₄N₂OS₂

SMILES:

S(=O)(CCSc1nc(cc(n1)C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H24N2OS2/c1-13-12-14(2)20-17(19-13)22-10-11-23(21)16-8-6-15(7-9-16)18(3,4)5/h6-9,12H,10-11H2,1-5H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3641 kcal/mol

Physical Properties
Molecular Weight: 348.535 g/mol	logS: -6.64175	SlogP: 4.29084	Reactive groups: 0

Topological Properties
Globularity: 0.0359885	Sterimol/B1: 2.01126	Sterimol/B2: 3.52508	Sterimol/B3: 3.74345
Sterimol/B4: 7.13696	Sterimol/L: 19.8557

Surface and Volume Properties
Accessible surface: 645.686	Positive charged surface: 409.534	Negative charged surface: 236.153	Volume: 343.75
Hydrophobic surface: 488.993	Hydrophilic surface: 156.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.