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MMsINC code: MMs02754617

Type: Neutral
Formula: C₁₆H₂₂N₄O₃S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(NC(=S)NC(=O)C2CC2)cc1

InChI:

InChI=1/C16H22N4O3S2/c1-19-8-10-20(11-9-19)25(22,23)14-6-4-13(5-7-14)17-16(24)18-15(21)12-2-3-12/h4-7,12H,2-3,8-11H2,1H3,(H2,17,18,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.608 kcal/mol

Physical Properties
Molecular Weight: 382.509 g/mol	logS: -3.31961	SlogP: 0.8457	Reactive groups: 0

Topological Properties
Globularity: 0.0374614	Sterimol/B1: 2.25793	Sterimol/B2: 3.13078	Sterimol/B3: 5.42046
Sterimol/B4: 5.51718	Sterimol/L: 20.5569

Surface and Volume Properties
Accessible surface: 629.319	Positive charged surface: 421.708	Negative charged surface: 207.611	Volume: 341.5
Hydrophobic surface: 419.516	Hydrophilic surface: 209.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02754618
PUBCHEM-ZINC01003797