MMsINC Database Search


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MMsINC code: MMs02409389

Type: Ionized
Formula: C₉H₁₄N₅S+

SMILES:

SCc1ccccc1NC(NC(=[NH2+])N)=N

InChI:

InChI=1/C9H13N5S/c10-8(11)14-9(12)13-7-4-2-1-3-6(7)5-15/h1-4,15H,5H2,(H6,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-88.4413 kcal/mol

Physical Properties
Molecular Weight: 224.312 g/mol	logS: -3.10186	SlogP: -0.60713	Reactive groups: 1

Topological Properties
Globularity: 0.0467382	Sterimol/B1: 2.87778	Sterimol/B2: 2.98314	Sterimol/B3: 4.7867
Sterimol/B4: 5.46561	Sterimol/L: 13.1964

Surface and Volume Properties
Accessible surface: 442.691	Positive charged surface: 291.184	Negative charged surface: 151.507	Volume: 213
Hydrophobic surface: 202.133	Hydrophilic surface: 240.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02409387
NCID-ZINC04809419