MMsINC Database Search


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MMsINC code: MMs03081468

Type: Ionized
Formula: C₁₂H₁₆N₅O₂S+

SMILES:

S(=O)(=O)(NCCNC(=[NH2+])N)c1c2c(ccc1)cncc2

InChI:

InChI=1/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-54.1082 kcal/mol

Physical Properties
Molecular Weight: 294.359 g/mol	logS: -2.13875	SlogP: -1.8235	Reactive groups: 0

Topological Properties
Globularity: 0.0768987	Sterimol/B1: 2.52596	Sterimol/B2: 3.30493	Sterimol/B3: 4.17462
Sterimol/B4: 6.81515	Sterimol/L: 14.1848

Surface and Volume Properties
Accessible surface: 493.481	Positive charged surface: 347.377	Negative charged surface: 135.288	Volume: 262
Hydrophobic surface: 287.41	Hydrophilic surface: 206.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03081467
PUBCHEM-ZINC03872768