MMsINC Database Search


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MMsINC code: MMs00068511

Type: Neutral
Formula: C₉H₁₀N₂O₃S₂

SMILES:

s1c2cc(OC)ccc2nc1NS(=O)(=O)C

InChI:

InChI=1/C9H10N2O3S2/c1-14-6-3-4-7-8(5-6)15-9(10-7)11-16(2,12)13/h3-5H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.88962 kcal/mol

Physical Properties
Molecular Weight: 258.322 g/mol	logS: -2.56009	SlogP: 1.6764	Reactive groups: 0

Topological Properties
Globularity: 0.0370713	Sterimol/B1: 3.11332	Sterimol/B2: 3.22629	Sterimol/B3: 3.67209
Sterimol/B4: 4.99458	Sterimol/L: 14.8949

Surface and Volume Properties
Accessible surface: 439.797	Positive charged surface: 242.26	Negative charged surface: 197.536	Volume: 207.25
Hydrophobic surface: 315.653	Hydrophilic surface: 124.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.