MMsINC Database Search


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MMsINC code: MMs02005954

Type: Neutral
Formula: C₉H₉NO₂S₂

SMILES:

s1c2cc(OC)c(OC)cc2nc1S

InChI:

InChI=1/C9H9NO2S2/c1-11-6-3-5-8(4-7(6)12-2)14-9(13)10-5/h3-4H,1-2H3,(H,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7677 kcal/mol

Physical Properties
Molecular Weight: 227.308 g/mol	logS: -3.79047	SlogP: 2.6022	Reactive groups: 0

Topological Properties
Globularity: 0.0215798	Sterimol/B1: 2.2555	Sterimol/B2: 2.3737	Sterimol/B3: 2.37927
Sterimol/B4: 7.93829	Sterimol/L: 13.0547

Surface and Volume Properties
Accessible surface: 419.75	Positive charged surface: 257.14	Negative charged surface: 162.61	Volume: 196
Hydrophobic surface: 308.845	Hydrophilic surface: 110.905

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.