MMsINC Database Search


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MMsINC code: MMs02690103

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S₂

SMILES:

S(Cc1ccccc1)c1ccncc1S(=O)(=O)N

InChI:

InChI=1/C12H12N2O2S2/c13-18(15,16)12-8-14-7-6-11(12)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8264 kcal/mol

Physical Properties
Molecular Weight: 280.372 g/mol	logS: -3.14265	SlogP: 2.2877	Reactive groups: 0

Topological Properties
Globularity: 0.0998163	Sterimol/B1: 3.54856	Sterimol/B2: 3.6946	Sterimol/B3: 4.37907
Sterimol/B4: 5.43905	Sterimol/L: 14.0176

Surface and Volume Properties
Accessible surface: 478.64	Positive charged surface: 277.995	Negative charged surface: 200.645	Volume: 243.875
Hydrophobic surface: 323.86	Hydrophilic surface: 154.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02690104
PUBCHEM-ZINC00481325