MMsINC Database Search


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MMsINC code: MMs02365820

Type: Neutral
Formula: C₁₅H₁₄O₂S₃

SMILES:

S(C)C1(SC)c2c(S(=O)(=O)c3c1cccc3)cccc2

InChI:

InChI=1/C15H14O2S3/c1-18-15(19-2)11-7-3-5-9-13(11)20(16,17)14-10-6-4-8-12(14)15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4566 kcal/mol

Physical Properties
Molecular Weight: 322.473 g/mol	logS: -5.48511	SlogP: 4.0714	Reactive groups: 0

Topological Properties
Globularity: 0.281427	Sterimol/B1: 2.47117	Sterimol/B2: 2.50088	Sterimol/B3: 6.56828
Sterimol/B4: 7.1047	Sterimol/L: 12.3271

Surface and Volume Properties
Accessible surface: 472.361	Positive charged surface: 217.92	Negative charged surface: 254.441	Volume: 277.875
Hydrophobic surface: 366.274	Hydrophilic surface: 106.087

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.