MMsINC Database Search


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MMsINC code: MMs00375159

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(O)(=O)(=O)c1c2c(cccc2)c(N=NN2CCCCC2)cc1

InChI:

InChI=1/C15H17N3O3S/c19-22(20,21)15-9-8-14(12-6-2-3-7-13(12)15)16-17-18-10-4-1-5-11-18/h2-3,6-9H,1,4-5,10-11H2,(H,19,20,21)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9954 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.90879	SlogP: 3.0054	Reactive groups: 0

Topological Properties
Globularity: 0.0296155	Sterimol/B1: 2.5315	Sterimol/B2: 3.01442	Sterimol/B3: 3.10516
Sterimol/B4: 7.64461	Sterimol/L: 15.2496

Surface and Volume Properties
Accessible surface: 544.153	Positive charged surface: 314.045	Negative charged surface: 219.037	Volume: 282.875
Hydrophobic surface: 431.134	Hydrophilic surface: 113.019

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00375160
ASINEX-ZINC04831843