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MMsINC code: MMs03165923

Type: Neutral
Formula: C₁₄H₂₂N₄O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)NCCN2CCCCC2)cc1

InChI:

InChI=1/C14H22N4O2S2/c15-22(19,20)13-6-4-12(5-7-13)17-14(21)16-8-11-18-9-2-1-3-10-18/h4-7H,1-3,8-11H2,(H2,15,19,20)(H2,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0869 kcal/mol

Physical Properties
Molecular Weight: 342.488 g/mol	logS: -3.52348	SlogP: 1.1063	Reactive groups: 0

Topological Properties
Globularity: 0.0355634	Sterimol/B1: 2.55896	Sterimol/B2: 3.87775	Sterimol/B3: 3.93137
Sterimol/B4: 3.99416	Sterimol/L: 19.4263

Surface and Volume Properties
Accessible surface: 593.229	Positive charged surface: 391.988	Negative charged surface: 201.241	Volume: 307.5
Hydrophobic surface: 371.574	Hydrophilic surface: 221.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03165924
PUBCHEM-ZINC04750083