MMsINC Database Search


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MMsINC code: MMs03445163

Type: Neutral
Formula: C₁₁H₁₄N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1NS(=O)(=O)CC

InChI:

InChI=1/C11H14N2O3S2/c1-3-16-8-5-6-9-10(7-8)17-11(12-9)13-18(14,15)4-2/h5-7H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.16753 kcal/mol

Physical Properties
Molecular Weight: 286.376 g/mol	logS: -3.21451	SlogP: 2.4566	Reactive groups: 0

Topological Properties
Globularity: 0.0284617	Sterimol/B1: 2.89458	Sterimol/B2: 3.63731	Sterimol/B3: 3.87832
Sterimol/B4: 5.2811	Sterimol/L: 16.0349

Surface and Volume Properties
Accessible surface: 503.517	Positive charged surface: 286.657	Negative charged surface: 216.86	Volume: 245.375
Hydrophobic surface: 344.359	Hydrophilic surface: 159.158

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.