MMsINC Database Search


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MMsINC code: MMs02256744

Type: Ionized
Formula: C₁₃H₁₉N₄O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=NN(C)C2CCCCC2)cc1

InChI:

InChI=1/C13H19N4O2S/c1-17(12-5-3-2-4-6-12)16-15-11-7-9-13(10-8-11)20(14,18)19/h7-10,12H,2-6H2,1H3,(H-,14,18,19)/q-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7342 kcal/mol

Physical Properties
Molecular Weight: 295.387 g/mol	logS: -2.94883	SlogP: 2.9214	Reactive groups: 0

Topological Properties
Globularity: 0.111127	Sterimol/B1: 2.07203	Sterimol/B2: 3.19868	Sterimol/B3: 4.34742
Sterimol/B4: 7.21395	Sterimol/L: 15.5192

Surface and Volume Properties
Accessible surface: 541.037	Positive charged surface: 344.109	Negative charged surface: 196.928	Volume: 273.625
Hydrophobic surface: 435.942	Hydrophilic surface: 105.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
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:

MMs02256743
NCID-ZINC01604250