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MMsINC code: MMs02687706

Type: Neutral
Formula: C₁₂H₁₇N₃O₂S₂

SMILES:

S(=O)(=O)(N)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,(H2,13,16,17)(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4111 kcal/mol

Physical Properties
Molecular Weight: 299.419 g/mol	logS: -3.82736	SlogP: 1.563	Reactive groups: 0

Topological Properties
Globularity: 0.0500417	Sterimol/B1: 2.71339	Sterimol/B2: 3.15528	Sterimol/B3: 3.74343
Sterimol/B4: 4.8656	Sterimol/L: 16.6006

Surface and Volume Properties
Accessible surface: 516.621	Positive charged surface: 311.272	Negative charged surface: 205.349	Volume: 263.5
Hydrophobic surface: 304.849	Hydrophilic surface: 211.772

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs02687707
PUBCHEM-ZINC00467808