MMsINC Database Search


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MMsINC code: MMs02333534

Type: Neutral
Formula: C₁₂H₁₉N₅O₂S

SMILES:

S(=O)(=O)(N=C(N)N)c1ccc(cc1)C(NCCCC)=N

InChI:

InChI=1/C12H19N5O2S/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)20(18,19)17-12(14)15/h4-7H,2-3,8H2,1H3,(H2,13,16)(H4,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.27161 kcal/mol

Physical Properties
Molecular Weight: 297.383 g/mol	logS: -3.34912	SlogP: 0.36377	Reactive groups: 0

Topological Properties
Globularity: 0.0351662	Sterimol/B1: 2.27977	Sterimol/B2: 3.57315	Sterimol/B3: 3.89617
Sterimol/B4: 6.02479	Sterimol/L: 18.7866

Surface and Volume Properties
Accessible surface: 555.543	Positive charged surface: 354.733	Negative charged surface: 200.81	Volume: 270.125
Hydrophobic surface: 283.666	Hydrophilic surface: 271.877

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.