MMsINC Database Search


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MMsINC code: MMs02159308

Type: Neutral
Formula: C₁₄H₁₈OS₃

SMILES:

S(C(C)(C)C)C(SCC(=O)c1ccc(cc1)C)=S

InChI:

InChI=1/C14H18OS3/c1-10-5-7-11(8-6-10)12(15)9-17-13(16)18-14(2,3)4/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.132 kcal/mol

Physical Properties
Molecular Weight: 298.495 g/mol	logS: -6.82565	SlogP: 4.72752	Reactive groups: 0

Topological Properties
Globularity: 0.0298391	Sterimol/B1: 2.50441	Sterimol/B2: 3.57846	Sterimol/B3: 3.5835
Sterimol/B4: 5.83807	Sterimol/L: 17.3584

Surface and Volume Properties
Accessible surface: 529.402	Positive charged surface: 277.157	Negative charged surface: 252.245	Volume: 282.25
Hydrophobic surface: 348.693	Hydrophilic surface: 180.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.