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MMsINC code: MMs02687755

Type: Ionized
Formula: C₁₃H₁₈N₃O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)NC2CCCCC2)cc1

InChI:

InChI=1/C13H19N3O2S2/c14-20(17,18)12-8-6-11(7-9-12)16-13(19)15-10-4-2-1-3-5-10/h6-10H,1-5H2,(H4,14,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9767 kcal/mol

Physical Properties
Molecular Weight: 312.438 g/mol	logS: -4.36697	SlogP: 2.2773	Reactive groups: 0

Topological Properties
Globularity: 0.052033	Sterimol/B1: 3.35947	Sterimol/B2: 3.47006	Sterimol/B3: 3.91859
Sterimol/B4: 4.60721	Sterimol/L: 17.5919

Surface and Volume Properties
Accessible surface: 545.008	Positive charged surface: 300.473	Negative charged surface: 244.535	Volume: 278.75
Hydrophobic surface: 358.981	Hydrophilic surface: 186.027

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

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Parent related molecule:

MMs02687754
PUBCHEM-ZINC00468408