MMsINC Database Search


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MMsINC code: MMs02658764

Type: Neutral
Formula: C₁₂H₁₆O₃S₂

SMILES:

S(=O)(=O)(C(=S=O)c1c(cc(cc1C)C)C)CC

InChI:

InChI=1/C12H16O3S2/c1-5-17(14,15)12(16-13)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8938 kcal/mol

Physical Properties
Molecular Weight: 272.389 g/mol	logS: -4.22886	SlogP: 2.31225	Reactive groups: 0

Topological Properties
Globularity: 0.142133	Sterimol/B1: 2.4667	Sterimol/B2: 4.01498	Sterimol/B3: 5.39604
Sterimol/B4: 6.2007	Sterimol/L: 12.9416

Surface and Volume Properties
Accessible surface: 457.778	Positive charged surface: 268.806	Negative charged surface: 188.972	Volume: 248.75
Hydrophobic surface: 328.421	Hydrophilic surface: 129.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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.