MMsINC Database Search


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MMsINC code: MMs00853394

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

s1c-2c(cc1C(=O)Nc1ncc(cc1)C)C(=O)Nc1c-2cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3949 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -5.0948	SlogP: 3.93652	Reactive groups: 0

Topological Properties
Globularity: 0.00203898	Sterimol/B1: 2.05029	Sterimol/B2: 2.49255	Sterimol/B3: 4.81198
Sterimol/B4: 5.23366	Sterimol/L: 18.7416

Surface and Volume Properties
Accessible surface: 567.788	Positive charged surface: 306.683	Negative charged surface: 261.105	Volume: 301.5
Hydrophobic surface: 441.272	Hydrophilic surface: 126.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.