MMsINC Database Search


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MMsINC code: MMs01492000

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S₂

SMILES:

s1c(ccc1N1CCOCC1)\C=N\NS(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H21N3O4S2/c1-2-24-14-3-6-16(7-4-14)26(21,22)19-18-13-15-5-8-17(25-15)20-9-11-23-12-10-20/h3-8,13,19H,2,9-12H2,1H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.369 kcal/mol

Physical Properties
Molecular Weight: 395.504 g/mol	logS: -4.22705	SlogP: 2.2958	Reactive groups: 0

Topological Properties
Globularity: 0.0786967	Sterimol/B1: 2.35438	Sterimol/B2: 2.54784	Sterimol/B3: 5.10916
Sterimol/B4: 10.4213	Sterimol/L: 15.455

Surface and Volume Properties
Accessible surface: 661.489	Positive charged surface: 431.509	Negative charged surface: 229.98	Volume: 346.625
Hydrophobic surface: 491.897	Hydrophilic surface: 169.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.