MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02720499

Type: Neutral
Formula: C₁₇H₂₀N₄O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)N2CCN(CC2)c2ccccc2)cc1

InChI:

InChI=1/C17H20N4O2S2/c18-25(22,23)16-8-6-14(7-9-16)19-17(24)21-12-10-20(11-13-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,24)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.717 kcal/mol

Physical Properties
Molecular Weight: 376.505 g/mol	logS: -4.87298	SlogP: 1.853	Reactive groups: 0

Topological Properties
Globularity: 0.0674177	Sterimol/B1: 3.38321	Sterimol/B2: 3.89547	Sterimol/B3: 4.05262
Sterimol/B4: 7.94937	Sterimol/L: 17.8914

Surface and Volume Properties
Accessible surface: 604.746	Positive charged surface: 334.653	Negative charged surface: 270.093	Volume: 335.5
Hydrophobic surface: 381.983	Hydrophilic surface: 222.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02720500
PUBCHEM-ZINC00651634