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MMsINC code: MMs02250022

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S₂

SMILES:

s1cccc1C(NNS(=O)(=O)c1ccc(NC(=O)C)cc1)=C

InChI:

InChI=1/C14H15N3O3S2/c1-10(14-4-3-9-21-14)16-17-22(19,20)13-7-5-12(6-8-13)15-11(2)18/h3-9,16-17H,1H2,2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.597 kcal/mol

Physical Properties
Molecular Weight: 337.424 g/mol	logS: -3.54859	SlogP: 2.1603	Reactive groups: 1

Topological Properties
Globularity: 0.0327105	Sterimol/B1: 2.4225	Sterimol/B2: 4.10355	Sterimol/B3: 4.31552
Sterimol/B4: 7.11503	Sterimol/L: 17.1448

Surface and Volume Properties
Accessible surface: 559.251	Positive charged surface: 263.259	Negative charged surface: 295.992	Volume: 291.125
Hydrophobic surface: 389.302	Hydrophilic surface: 169.949

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: no related molecules available.