MMsINC Database Search


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MMsINC code: MMs01190898

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1cccc(C)c1-c1oc2cccnc2n1

InChI:

InChI=1/C18H13N3O2S/c1-11-5-2-6-12(20-17(22)14-8-4-10-24-14)15(11)18-21-16-13(23-18)7-3-9-19-16/h2-10H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9129 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -7.40261	SlogP: 4.51202	Reactive groups: 0

Topological Properties
Globularity: 0.0390781	Sterimol/B1: 2.75877	Sterimol/B2: 3.2958	Sterimol/B3: 4.72848
Sterimol/B4: 8.88769	Sterimol/L: 13.6176

Surface and Volume Properties
Accessible surface: 552.907	Positive charged surface: 301.948	Negative charged surface: 250.959	Volume: 301.75
Hydrophobic surface: 471.286	Hydrophilic surface: 81.621

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.