MMsINC Database Search


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MMsINC code: MMs03873183

Type: Neutral
Formula: C₁₁H₁₅N₃O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1NS(=O)(=O)N(C)C

InChI:

InChI=1/C11H15N3O3S2/c1-4-17-8-5-6-9-10(7-8)18-11(12-9)13-19(15,16)14(2)3/h5-7H,4H2,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.621 kcal/mol

Physical Properties
Molecular Weight: 301.391 g/mol	logS: -2.66017	SlogP: 1.9133	Reactive groups: 0

Topological Properties
Globularity: 0.0439029	Sterimol/B1: 3.17492	Sterimol/B2: 3.87931	Sterimol/B3: 4.33251
Sterimol/B4: 5.13403	Sterimol/L: 16.0252

Surface and Volume Properties
Accessible surface: 502.094	Positive charged surface: 320.357	Negative charged surface: 181.737	Volume: 258.25
Hydrophobic surface: 370.724	Hydrophilic surface: 131.37

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.