MMsINC Database Search


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MMsINC code: MMs02754618

Type: Ionized
Formula: C₁₆H₂₃N₄O₃S₂+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(NC(=S)NC(=O)C2CC2)cc1

InChI:

InChI=1/C16H22N4O3S2/c1-19-8-10-20(11-9-19)25(22,23)14-6-4-13(5-7-14)17-16(24)18-15(21)12-2-3-12/h4-7,12H,2-3,8-11H2,1H3,(H2,17,18,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0296 kcal/mol

Physical Properties
Molecular Weight: 383.517 g/mol	logS: -3.29522	SlogP: -0.5714	Reactive groups: 0

Topological Properties
Globularity: 0.0763502	Sterimol/B1: 2.09494	Sterimol/B2: 3.9611	Sterimol/B3: 4.28958
Sterimol/B4: 8.12901	Sterimol/L: 17.7743

Surface and Volume Properties
Accessible surface: 639.519	Positive charged surface: 411.137	Negative charged surface: 228.381	Volume: 350
Hydrophobic surface: 372.981	Hydrophilic surface: 266.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02754617
PUBCHEM-ZINC01003797