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MMsINC code: MMs03212291

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(O)(=O)(=O)c1ccccc1N=Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H15N3O3S/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)21(18,19)20/h3-10H,1-2H3,(H,18,19,20)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5753 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -3.25516	SlogP: 2.849	Reactive groups: 0

Topological Properties
Globularity: 0.0107475	Sterimol/B1: 2.46732	Sterimol/B2: 3.33571	Sterimol/B3: 3.82767
Sterimol/B4: 6.11507	Sterimol/L: 16.2036

Surface and Volume Properties
Accessible surface: 528.159	Positive charged surface: 312.342	Negative charged surface: 215.817	Volume: 273.625
Hydrophobic surface: 421.36	Hydrophilic surface: 106.799

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03212292
PUBCHEM-ZINC05140545