MMsINC Database Search


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MMsINC code: MMs03775883

Type: Neutral
Formula: C₁₇H₂₄N₅O₃S₂+

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)NCCC[n+]2cc[nH]c2)cc1

InChI:

InChI=1/C17H23N5O3S2/c23-27(24,22-10-12-25-13-11-22)16-4-2-15(3-5-16)20-17(26)19-6-1-8-21-9-7-18-14-21/h2-5,7,9,14H,1,6,8,10-13H2,(H2,19,20,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3095 kcal/mol

Physical Properties
Molecular Weight: 410.543 g/mol	logS: -3.31982	SlogP: 0.9662	Reactive groups: 0

Topological Properties
Globularity: 0.0285143	Sterimol/B1: 3.65606	Sterimol/B2: 3.92154	Sterimol/B3: 3.99248
Sterimol/B4: 4.7401	Sterimol/L: 21.6297

Surface and Volume Properties
Accessible surface: 683.246	Positive charged surface: 513.963	Negative charged surface: 169.283	Volume: 368.125
Hydrophobic surface: 420.492	Hydrophilic surface: 262.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.