MMsINC Database Search


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MMsINC code: MMs01491165

Type: Ionized
Formula: C₁₂H₁₆N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NNC=2CCCCC=2)cc1

InChI:

InChI=1/C12H16N3O2S/c13-18(16,17)12-8-6-11(7-9-12)15-14-10-4-2-1-3-5-10/h4,6-9,14-15H,1-3,5H2,(H-,13,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7145 kcal/mol

Physical Properties
Molecular Weight: 266.345 g/mol	logS: -2.1491	SlogP: 2.0326	Reactive groups: 0

Topological Properties
Globularity: 0.071867	Sterimol/B1: 2.51118	Sterimol/B2: 2.70032	Sterimol/B3: 4.61788
Sterimol/B4: 5.30655	Sterimol/L: 15.5374

Surface and Volume Properties
Accessible surface: 491.159	Positive charged surface: 282.911	Negative charged surface: 208.248	Volume: 246.375
Hydrophobic surface: 341.766	Hydrophilic surface: 149.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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:

MMs01491164
ENAMINE-ZINC03524983