MMsINC Database Search


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MMsINC code: MMs02279670

Type: Neutral
Formula: C₁₆H₁₂O₂S₃

SMILES:

s1cccc1C(C(=O)c1ccsc1)CC(=O)c1ccsc1

InChI:

InChI=1/C16H12O2S3/c17-14(11-3-6-19-9-11)8-13(15-2-1-5-21-15)16(18)12-4-7-20-10-12/h1-7,9-10,13H,8H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4458 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.48906	SlogP: 5.1106	Reactive groups: 0

Topological Properties
Globularity: 0.1161	Sterimol/B1: 2.40801	Sterimol/B2: 4.06007	Sterimol/B3: 4.10646
Sterimol/B4: 7.71528	Sterimol/L: 15.73

Surface and Volume Properties
Accessible surface: 535.743	Positive charged surface: 191.33	Negative charged surface: 344.412	Volume: 292.625
Hydrophobic surface: 493.166	Hydrophilic surface: 42.577

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.