MMsINC Database Search


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MMsINC code: MMs03268096

Type: Ionized
Formula: C₁₉H₁₆N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2N=C(C)\C(=C/C=C/c3ccccc3)\C2=O)cc1

InChI:

InChI=1/C19H16N3O3S/c1-14-18(9-5-8-15-6-3-2-4-7-15)19(23)22(21-14)16-10-12-17(13-11-16)26(20,24)25/h2-13H,1H3,(H-,20,24,25)/q-1/b8-5+,18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.212 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -5.84225	SlogP: 3.0205	Reactive groups: 0

Topological Properties
Globularity: 0.0136067	Sterimol/B1: 2.42386	Sterimol/B2: 2.58192	Sterimol/B3: 3.73808
Sterimol/B4: 6.22092	Sterimol/L: 20.9612

Surface and Volume Properties
Accessible surface: 626.408	Positive charged surface: 293.525	Negative charged surface: 332.883	Volume: 333.75
Hydrophobic surface: 469.438	Hydrophilic surface: 156.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs03268095
PUBCHEM-ZINC05431590