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MMsINC code: MMs02939405

Type: Neutral
Formula: C₁₇H₂₂N₄O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)Nc2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H22N4O2S2/c1-3-21(4-2)15-9-5-13(6-10-15)19-17(24)20-14-7-11-16(12-8-14)25(18,22)23/h5-12H,3-4H2,1-2H3,(H2,18,22,23)(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.117 kcal/mol

Physical Properties
Molecular Weight: 378.521 g/mol	logS: -5.27713	SlogP: 2.9891	Reactive groups: 0

Topological Properties
Globularity: 0.0647547	Sterimol/B1: 2.17881	Sterimol/B2: 2.52852	Sterimol/B3: 5.82421
Sterimol/B4: 6.41911	Sterimol/L: 18.7195

Surface and Volume Properties
Accessible surface: 637.112	Positive charged surface: 377.454	Negative charged surface: 259.657	Volume: 346.5
Hydrophobic surface: 362.275	Hydrophilic surface: 274.837

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

MMs02939406
PUBCHEM-ZINC02852925