MMsINC Database Search


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MMsINC code: MMs00799937

Type: Neutral
Formula: C₁₇H₁₁N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C17H11N3O2S/c21-16(14-4-2-10-23-14)19-12-7-5-11(6-8-12)17-20-15-13(22-17)3-1-9-18-15/h1-10H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.393 kcal/mol

Physical Properties
Molecular Weight: 321.36 g/mol	logS: -6.92869	SlogP: 4.2036	Reactive groups: 0

Topological Properties
Globularity: 0.00583596	Sterimol/B1: 2.43982	Sterimol/B2: 2.94952	Sterimol/B3: 3.66579
Sterimol/B4: 4.02032	Sterimol/L: 19.6263

Surface and Volume Properties
Accessible surface: 550.673	Positive charged surface: 285.524	Negative charged surface: 265.149	Volume: 284.5
Hydrophobic surface: 448.278	Hydrophilic surface: 102.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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.