MMsINC Database Search


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MMsINC code: MMs02658765

Type: Neutral
Formula: C₁₃H₈O₃S₂

SMILES:

S(=O)=C1c2c(S(=O)(=O)c3c1cccc3)cccc2

InChI:

InChI=1/C13H8O3S2/c14-17-13-9-5-1-3-7-11(9)18(15,16)12-8-4-2-6-10(12)13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.014 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -4.39971	SlogP: 2.18929	Reactive groups: 0

Topological Properties
Globularity: 0.0552281	Sterimol/B1: 2.097	Sterimol/B2: 4.32473	Sterimol/B3: 4.53026
Sterimol/B4: 5.38564	Sterimol/L: 12.4402

Surface and Volume Properties
Accessible surface: 429.05	Positive charged surface: 182.887	Negative charged surface: 246.163	Volume: 223.375
Hydrophobic surface: 289.08	Hydrophilic surface: 139.97

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.