MMsINC Database Search


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MMsINC code: MMs00207398

Type: Neutral
Formula: C₁₇H₁₁N₃O₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4206 kcal/mol

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

Topological Properties
Globularity: 0.00948296	Sterimol/B1: 2.53329	Sterimol/B2: 2.55293	Sterimol/B3: 3.16688
Sterimol/B4: 8.74602	Sterimol/L: 17.7421

Surface and Volume Properties
Accessible surface: 552.947	Positive charged surface: 287.051	Negative charged surface: 265.896	Volume: 285.125
Hydrophobic surface: 450.104	Hydrophilic surface: 102.843

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.