MMsINC Database Search


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MMsINC code: MMs02346630

Type: Tautomer
Formula: C₁₁H₁₈N₅S+

SMILES:

S(CC[NH+](CC)CC)c1ncnc2[nH]cnc12

InChI:

InChI=1/C11H17N5S/c1-3-16(4-2)5-6-17-11-9-10(13-7-12-9)14-8-15-11/h7-8H,3-6H2,1-2H3,(H,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5129 kcal/mol

Physical Properties
Molecular Weight: 252.366 g/mol	logS: -3.33252	SlogP: 0.3697	Reactive groups: 0

Topological Properties
Globularity: 0.0663306	Sterimol/B1: 2.35365	Sterimol/B2: 3.15025	Sterimol/B3: 3.86551
Sterimol/B4: 6.10226	Sterimol/L: 14.5146

Surface and Volume Properties
Accessible surface: 505.526	Positive charged surface: 389.127	Negative charged surface: 116.399	Volume: 249.375
Hydrophobic surface: 296.501	Hydrophilic surface: 209.025

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02346629
NCID-ZINC01722080