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MMsINC code: MMs01288420

Type: Tautomer
Formula: C₁₇H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N=C(N)N)c1ccc(N\C=C/C(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H18N4O4S/c1-25-14-6-2-12(3-7-14)16(22)10-11-20-13-4-8-15(9-5-13)26(23,24)21-17(18)19/h2-11,20H,1H3,(H4,18,19,21)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8803 kcal/mol

Physical Properties
Molecular Weight: 374.421 g/mol	logS: -4.17669	SlogP: 1.4658	Reactive groups: 1

Topological Properties
Globularity: 0.0225655	Sterimol/B1: 3.13041	Sterimol/B2: 3.74545	Sterimol/B3: 3.90988
Sterimol/B4: 4.74817	Sterimol/L: 22.4729

Surface and Volume Properties
Accessible surface: 632.698	Positive charged surface: 365.025	Negative charged surface: 267.673	Volume: 329.75
Hydrophobic surface: 400.971	Hydrophilic surface: 231.727

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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Parent related molecule:

MMs01288419
ENAMINE-ZINC02903378