MMsINC Database Search


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MMsINC code: MMs03212248

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(O)(=O)(=O)c1cc(N(C)C)ccc1N=Nc1ccccc1

InChI:

InChI=1/C14H15N3O3S/c1-17(2)12-8-9-13(14(10-12)21(18,19)20)16-15-11-6-4-3-5-7-11/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)=64.4049 kcal/mol

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

Topological Properties
Globularity: 0.0118386	Sterimol/B1: 2.44919	Sterimol/B2: 2.45817	Sterimol/B3: 3.32092
Sterimol/B4: 7.21337	Sterimol/L: 16.2223

Surface and Volume Properties
Accessible surface: 526.713	Positive charged surface: 307.029	Negative charged surface: 219.684	Volume: 272.125
Hydrophobic surface: 421.074	Hydrophilic surface: 105.639

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

MMs03212249
PUBCHEM-ZINC05140497