MMsINC Database Search


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MMsINC code: MMs02630853

Type: Neutral
Formula: C₉H₁₂O₂S₂

SMILES:

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

InChI:

InChI=1/C9H12O2S2/c1-8-3-5-9(6-4-8)13(10,11)7-12-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1252 kcal/mol

Physical Properties
Molecular Weight: 216.325 g/mol	logS: -2.69687	SlogP: 2.08922	Reactive groups: 0

Topological Properties
Globularity: 0.0741929	Sterimol/B1: 3.16845	Sterimol/B2: 3.19851	Sterimol/B3: 3.83955
Sterimol/B4: 5.01594	Sterimol/L: 12.3457

Surface and Volume Properties
Accessible surface: 403.206	Positive charged surface: 207.445	Negative charged surface: 195.761	Volume: 194.375
Hydrophobic surface: 314.003	Hydrophilic surface: 89.203

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.