MMsINC Database Search


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MMsINC code: MMs02346023

Type: Neutral
Formula: C₁₃H₂₃N₅S+2

SMILES:

S(CC[NH+](C(C)C)C(C)C)c1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C13H21N5S/c1-9(2)18(10(3)4)5-6-19-13-11-12(15-7-14-11)16-8-17-13/h7-10H,5-6H2,1-4H3,(H,14,15,16,17)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2048 kcal/mol

Physical Properties
Molecular Weight: 281.428 g/mol	logS: -3.96255	SlogP: 0.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0746242	Sterimol/B1: 2.47923	Sterimol/B2: 3.9919	Sterimol/B3: 5.15529
Sterimol/B4: 5.34374	Sterimol/L: 15.7378

Surface and Volume Properties
Accessible surface: 538.992	Positive charged surface: 413.265	Negative charged surface: 125.727	Volume: 288.125
Hydrophobic surface: 264.167	Hydrophilic surface: 274.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02346024
NCID-ZINC01721161