MMsINC Database Search


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MMsINC code: MMs01911094

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

S\1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N/C/1=N/c1ccc(O)cc1

InChI:

InChI=1/C18H13N3O2S/c22-13-7-5-12(6-8-13)20-18-21-17(23)16(24-18)9-11-10-19-15-4-2-1-3-14(11)15/h1-10,19,22H,(H,20,21,23)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8386 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -4.93724	SlogP: 3.7651	Reactive groups: 0

Topological Properties
Globularity: 0.0156356	Sterimol/B1: 2.4652	Sterimol/B2: 3.11332	Sterimol/B3: 3.46015
Sterimol/B4: 5.39691	Sterimol/L: 19.4559

Surface and Volume Properties
Accessible surface: 567.529	Positive charged surface: 279.972	Negative charged surface: 282.088	Volume: 299.5
Hydrophobic surface: 360.94	Hydrophilic surface: 206.589

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