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MMsINC code: MMs01631291

Type: Neutral
Formula: C₁₆H₂₈N₄O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)NCC(CN(C)C)(C)C)ccc1

InChI:

InChI=1/C16H28N4O2S2/c1-16(2,12-19(3)4)11-17-15(23)18-13-8-7-9-14(10-13)24(21,22)20(5)6/h7-10H,11-12H2,1-6H3,(H2,17,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3585 kcal/mol

Physical Properties
Molecular Weight: 372.558 g/mol	logS: -3.06159	SlogP: 1.8111	Reactive groups: 0

Topological Properties
Globularity: 0.0610064	Sterimol/B1: 2.32751	Sterimol/B2: 3.92686	Sterimol/B3: 4.67793
Sterimol/B4: 6.88657	Sterimol/L: 18.5866

Surface and Volume Properties
Accessible surface: 643.684	Positive charged surface: 466.598	Negative charged surface: 177.086	Volume: 357.5
Hydrophobic surface: 477.804	Hydrophilic surface: 165.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01631292
ENAMINE-ZINC05659484