MMsINC Database Search


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MMsINC code: MMs00684986

Type: Neutral
Formula: C₁₇H₁₃N₃O₃S

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)Nc2cccnc2)C1=O

InChI:

InChI=1/C17H13N3O3S/c21-15(19-13-7-4-8-18-10-13)11-20-16(22)14(24-17(20)23)9-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,21)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4001 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -3.72296	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0659527	Sterimol/B1: 3.31896	Sterimol/B2: 3.35884	Sterimol/B3: 4.45016
Sterimol/B4: 5.01863	Sterimol/L: 18.0322

Surface and Volume Properties
Accessible surface: 568.734	Positive charged surface: 326.514	Negative charged surface: 242.22	Volume: 299.625
Hydrophobic surface: 404.278	Hydrophilic surface: 164.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.