MMsINC Database Search


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MMsINC code: MMs02290989

Type: Neutral
Formula: C₁₄H₂₀O₂S₂

SMILES:

S1CCCSC1(CC(O)C)c1ccc(OC)cc1

InChI:

InChI=1/C14H20O2S2/c1-11(15)10-14(17-8-3-9-18-14)12-4-6-13(16-2)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7881 kcal/mol

Physical Properties
Molecular Weight: 284.444 g/mol	logS: -4.12559	SlogP: 3.8005	Reactive groups: 0

Topological Properties
Globularity: 0.147478	Sterimol/B1: 2.41991	Sterimol/B2: 2.43939	Sterimol/B3: 4.925
Sterimol/B4: 7.57425	Sterimol/L: 14.2577

Surface and Volume Properties
Accessible surface: 488.424	Positive charged surface: 352.274	Negative charged surface: 136.15	Volume: 269.125
Hydrophobic surface: 381.573	Hydrophilic surface: 106.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.