MMsINC Database Search


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MMsINC code: MMs00192156

Type: Neutral
Formula: C₁₇H₂₀N₄O₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(N=NN(C)C)cc1

InChI:

InChI=1/C17H20N4O4S/c1-21(2)20-18-14-8-10-15(11-9-14)26(24,25)19-16(17(22)23)12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,22,23)/b20-18+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1508 kcal/mol

Physical Properties
Molecular Weight: 376.437 g/mol	logS: -2.88988	SlogP: 2.22107	Reactive groups: 0

Topological Properties
Globularity: 0.0677776	Sterimol/B1: 3.92877	Sterimol/B2: 4.0459	Sterimol/B3: 4.36229
Sterimol/B4: 4.6267	Sterimol/L: 18.5156

Surface and Volume Properties
Accessible surface: 631.39	Positive charged surface: 400.879	Negative charged surface: 230.511	Volume: 339.125
Hydrophobic surface: 496.699	Hydrophilic surface: 134.691

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00192157
ASINEX-ZINC00850344