MMsINC Database Search


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MMsINC code: MMs03211810

Type: Neutral
Formula: C₉H₁₀N₂O₂S₂

SMILES:

s1c2cc(N)ccc2nc1S(=O)(=O)CC

InChI:

InChI=1/C9H10N2O2S2/c1-2-15(12,13)9-11-7-4-3-6(10)5-8(7)14-9/h3-5H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1902 kcal/mol

Physical Properties
Molecular Weight: 242.323 g/mol	logS: -2.86051	SlogP: 1.6721	Reactive groups: 0

Topological Properties
Globularity: 0.0438581	Sterimol/B1: 2.47714	Sterimol/B2: 3.83382	Sterimol/B3: 4.01808
Sterimol/B4: 4.11235	Sterimol/L: 14.0014

Surface and Volume Properties
Accessible surface: 423.082	Positive charged surface: 225.481	Negative charged surface: 197.601	Volume: 200.625
Hydrophobic surface: 253.561	Hydrophilic surface: 169.521

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: no related molecules available.