MMsINC Database Search


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MMsINC code: MMs02224683

Type: Neutral
Formula: C₁₀H₁₂O₂S₃

SMILES:

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

InChI:

InChI=1/C10H12O2S3/c1-3-14-10(13)15(11,12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.566 kcal/mol

Physical Properties
Molecular Weight: 260.402 g/mol	logS: -5.01513	SlogP: 2.80672	Reactive groups: 0

Topological Properties
Globularity: 0.104332	Sterimol/B1: 2.39024	Sterimol/B2: 3.57629	Sterimol/B3: 4.3252
Sterimol/B4: 6.53202	Sterimol/L: 13.8246

Surface and Volume Properties
Accessible surface: 456.04	Positive charged surface: 217.917	Negative charged surface: 238.123	Volume: 225.75
Hydrophobic surface: 294.606	Hydrophilic surface: 161.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.