MMsINC Database Search


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MMsINC code: MMs02628652

Type: Neutral
Formula: C₉H₉NO₂S₂

SMILES:

s1c2c(nc1S(=O)(=O)CC)cccc2

InChI:

InChI=1/C9H9NO2S2/c1-2-14(11,12)9-10-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0939 kcal/mol

Physical Properties
Molecular Weight: 227.308 g/mol	logS: -3.13963	SlogP: 2.0899	Reactive groups: 0

Topological Properties
Globularity: 0.0533779	Sterimol/B1: 2.46402	Sterimol/B2: 3.79611	Sterimol/B3: 3.96115
Sterimol/B4: 4.05207	Sterimol/L: 13.123

Surface and Volume Properties
Accessible surface: 405.382	Positive charged surface: 195.06	Negative charged surface: 210.322	Volume: 191
Hydrophobic surface: 299.087	Hydrophilic surface: 106.295

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.