MMsINC Database Search


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MMsINC code: MMs01623528

Type: Ionized
Formula: C₁₅H₂₆N₅O₂S₂+

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)NN2CC[NH+](CC2)C)c(cc1)C

InChI:

InChI=1/C15H25N5O2S2/c1-12-5-6-13(24(21,22)18(2)3)11-14(12)16-15(23)17-20-9-7-19(4)8-10-20/h5-6,11H,7-10H2,1-4H3,(H2,16,17,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1504 kcal/mol

Physical Properties
Molecular Weight: 372.538 g/mol	logS: -2.3325	SlogP: -0.72298	Reactive groups: 0

Topological Properties
Globularity: 0.0668001	Sterimol/B1: 2.69181	Sterimol/B2: 3.41193	Sterimol/B3: 4.33661
Sterimol/B4: 7.83375	Sterimol/L: 16.8969

Surface and Volume Properties
Accessible surface: 604.686	Positive charged surface: 437.076	Negative charged surface: 167.61	Volume: 351.125
Hydrophobic surface: 419.195	Hydrophilic surface: 185.491

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

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Parent related molecule:

MMs01623527
ENAMINE-ZINC05560532