MMsINC Database Search


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MMsINC code: MMs02672030

Type: Neutral
Formula: C₁₂H₁₆OS₂

SMILES:

S1Cc2cc(CSCCOCC1)ccc2

InChI:

InChI=1/C12H16OS2/c1-2-11-8-12(3-1)10-15-7-5-13-4-6-14-9-11/h1-3,8H,4-7,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.277 kcal/mol

Physical Properties
Molecular Weight: 240.391 g/mol	logS: -3.60724	SlogP: 3.716	Reactive groups: 0

Topological Properties
Globularity: 0.161932	Sterimol/B1: 2.28272	Sterimol/B2: 4.07169	Sterimol/B3: 4.50448
Sterimol/B4: 5.46943	Sterimol/L: 11.0099

Surface and Volume Properties
Accessible surface: 415.043	Positive charged surface: 268.158	Negative charged surface: 146.884	Volume: 229.375
Hydrophobic surface: 313.609	Hydrophilic surface: 101.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.