MMsINC Database Search


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MMsINC code: MMs00115092

Type: Ionized
Formula: C₁₁H₁₅N₄O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=NN2CCCCC2)cc1

InChI:

InChI=1/C11H15N4O2S/c12-18(16,17)11-6-4-10(5-7-11)13-14-15-8-2-1-3-9-15/h4-7H,1-3,8-9H2,(H-,12,16,17)/q-1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7473 kcal/mol

Physical Properties
Molecular Weight: 267.333 g/mol	logS: -2.23184	SlogP: 2.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0770742	Sterimol/B1: 2.47159	Sterimol/B2: 3.67245	Sterimol/B3: 3.68713
Sterimol/B4: 5.01318	Sterimol/L: 15.7004

Surface and Volume Properties
Accessible surface: 499.951	Positive charged surface: 297.585	Negative charged surface: 202.366	Volume: 238.875
Hydrophobic surface: 394.39	Hydrophilic surface: 105.561

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:

MMs00115091
ASINEX-ZINC00306314