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MMsINC code: MMs02712857

Type: Neutral
Formula: C₁₄H₁₆N₄O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)NC(C)c2ccncc2)cc1

InChI:

InChI=1/C14H16N4O2S2/c1-10(11-6-8-16-9-7-11)17-14(21)18-12-2-4-13(5-3-12)22(15,19)20/h2-10H,1H3,(H2,15,19,20)(H2,17,18,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0605 kcal/mol

Physical Properties
Molecular Weight: 336.44 g/mol	logS: -3.70841	SlogP: 1.8721	Reactive groups: 0

Topological Properties
Globularity: 0.050963	Sterimol/B1: 2.1649	Sterimol/B2: 2.45588	Sterimol/B3: 4.63571
Sterimol/B4: 6.00696	Sterimol/L: 17.6625

Surface and Volume Properties
Accessible surface: 561.975	Positive charged surface: 328.591	Negative charged surface: 233.384	Volume: 294
Hydrophobic surface: 317.456	Hydrophilic surface: 244.519

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02712858
PUBCHEM-ZINC00611621