MMsINC Database Search


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MMsINC code: MMs02687707

Type: Ionized
Formula: C₁₂H₁₆N₃O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)NC2CCCC2)cc1

InChI:

InChI=1/C12H17N3O2S2/c13-19(16,17)11-7-5-10(6-8-11)15-12(18)14-9-3-1-2-4-9/h5-9H,1-4H2,(H4,13,14,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6692 kcal/mol

Physical Properties
Molecular Weight: 298.411 g/mol	logS: -3.85175	SlogP: 1.8872	Reactive groups: 0

Topological Properties
Globularity: 0.0497692	Sterimol/B1: 3.46914	Sterimol/B2: 3.57248	Sterimol/B3: 3.61761
Sterimol/B4: 4.804	Sterimol/L: 16.1044

Surface and Volume Properties
Accessible surface: 518.317	Positive charged surface: 269.561	Negative charged surface: 248.755	Volume: 264.75
Hydrophobic surface: 334.849	Hydrophilic surface: 183.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs02687706
PUBCHEM-ZINC00467808