MMsINC Database Search


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MMsINC code: MMs00787374

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

s1ccc(C(=O)Nc2ccccc2OCC)c1NC(=O)c1ccncc1

InChI:

InChI=1/C19H17N3O3S/c1-2-25-16-6-4-3-5-15(16)21-18(24)14-9-12-26-19(14)22-17(23)13-7-10-20-11-8-13/h3-12H,2H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2597 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.40932	SlogP: 4.0464	Reactive groups: 0

Topological Properties
Globularity: 0.025446	Sterimol/B1: 2.32932	Sterimol/B2: 4.05705	Sterimol/B3: 5.14194
Sterimol/B4: 7.10789	Sterimol/L: 18.4568

Surface and Volume Properties
Accessible surface: 627.904	Positive charged surface: 382.149	Negative charged surface: 245.755	Volume: 334.25
Hydrophobic surface: 528.277	Hydrophilic surface: 99.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.