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MMsINC code: MMs02712855

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1401 kcal/mol

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

Topological Properties
Globularity: 0.0585767	Sterimol/B1: 1.98219	Sterimol/B2: 3.45353	Sterimol/B3: 4.35159
Sterimol/B4: 5.34923	Sterimol/L: 17.5514

Surface and Volume Properties
Accessible surface: 560.725	Positive charged surface: 325.712	Negative charged surface: 235.013	Volume: 293.25
Hydrophobic surface: 317.885	Hydrophilic surface: 242.84

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

MMs02712856
PUBCHEM-ZINC00611620