MMsINC Database Search


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

MMsINC code: MMs02942356

Type: Neutral
Formula: C₁₂H₁₈N₄O₄S₃

SMILES:

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

InChI:

InChI=1/C12H18N4O4S3/c1-22(17,18)16-8-6-15(7-9-16)12(21)14-10-2-4-11(5-3-10)23(13,19)20/h2-5H,6-9H2,1H3,(H,14,21)(H2,13,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3436 kcal/mol

Physical Properties
Molecular Weight: 378.498 g/mol	logS: -3.03527	SlogP: -0.392	Reactive groups: 0

Topological Properties
Globularity: 0.0986941	Sterimol/B1: 3.22358	Sterimol/B2: 3.76967	Sterimol/B3: 4.21495
Sterimol/B4: 7.27585	Sterimol/L: 16.9341

Surface and Volume Properties
Accessible surface: 566.75	Positive charged surface: 304.028	Negative charged surface: 262.722	Volume: 305.875
Hydrophobic surface: 295.838	Hydrophilic surface: 270.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02942357
PUBCHEM-ZINC02858074