MMsINC Database Search


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MMsINC code: MMs02165623

Type: Neutral
Formula: C₁₃H₁₅N₅O₂S

SMILES:

S(=O)(=O)(\N=C(/NNc1ccccc1)\NN)c1ccccc1

InChI:

InChI=1/C13H15N5O2S/c14-15-13(17-16-11-7-3-1-4-8-11)18-21(19,20)12-9-5-2-6-10-12/h1-10,16H,14H2,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3681 kcal/mol

Physical Properties
Molecular Weight: 305.362 g/mol	logS: -3.35312	SlogP: 0.8113	Reactive groups: 0

Topological Properties
Globularity: 0.0556904	Sterimol/B1: 3.3991	Sterimol/B2: 3.61927	Sterimol/B3: 3.63446
Sterimol/B4: 7.93542	Sterimol/L: 15.3857

Surface and Volume Properties
Accessible surface: 541.485	Positive charged surface: 288.169	Negative charged surface: 253.316	Volume: 269.25
Hydrophobic surface: 375.581	Hydrophilic surface: 165.904

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.