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MMsINC code: MMs01391218

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C14H15N3O2S2/c1-10-3-2-4-12(9-10)17-14(20)16-11-5-7-13(8-6-11)21(15,18)19/h2-9H,1H3,(H2,15,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6484 kcal/mol

Physical Properties
Molecular Weight: 321.425 g/mol	logS: -5.16922	SlogP: 2.45132	Reactive groups: 0

Topological Properties
Globularity: 0.0609819	Sterimol/B1: 2.17987	Sterimol/B2: 3.21097	Sterimol/B3: 3.97891
Sterimol/B4: 6.514	Sterimol/L: 16.785

Surface and Volume Properties
Accessible surface: 542.382	Positive charged surface: 290.197	Negative charged surface: 252.185	Volume: 279.125
Hydrophobic surface: 329.161	Hydrophilic surface: 213.221

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

MMs01391219
ENAMINE-ZINC03353676