MMsINC Database Search


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MMsINC code: MMs01661545

Type: Ionized
Formula: C₁₆H₂₉N₄O₂S₂+

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)NCCC[NH+](CC)CC)ccc1

InChI:

InChI=1/C16H28N4O2S2/c1-5-20(6-2)12-8-11-17-16(23)18-14-9-7-10-15(13-14)24(21,22)19(3)4/h7,9-10,13H,5-6,8,11-12H2,1-4H3,(H2,17,18,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0673 kcal/mol

Physical Properties
Molecular Weight: 373.566 g/mol	logS: -3.28808	SlogP: 0.5381	Reactive groups: 0

Topological Properties
Globularity: 0.0528743	Sterimol/B1: 2.00365	Sterimol/B2: 5.32327	Sterimol/B3: 5.34054
Sterimol/B4: 6.26007	Sterimol/L: 18.495

Surface and Volume Properties
Accessible surface: 677.703	Positive charged surface: 469.685	Negative charged surface: 208.018	Volume: 369.375
Hydrophobic surface: 462.469	Hydrophilic surface: 215.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01661544
ENAMINE-ZINC06318285