MMsINC Database Search


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MMsINC code: MMs01593346

Type: Neutral
Formula: C₁₇H₁₂N₂O₂S

SMILES:

s1cc(nc1-c1ccccc1)-c1cc2NC(=O)COc2cc1

InChI:

InChI=1/C17H12N2O2S/c20-16-9-21-15-7-6-12(8-13(15)18-16)14-10-22-17(19-14)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9415 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -5.73666	SlogP: 3.808	Reactive groups: 0

Topological Properties
Globularity: 0.0057632	Sterimol/B1: 2.42904	Sterimol/B2: 2.87853	Sterimol/B3: 3.51388
Sterimol/B4: 6.64675	Sterimol/L: 16.5682

Surface and Volume Properties
Accessible surface: 526.938	Positive charged surface: 272.619	Negative charged surface: 254.319	Volume: 278.5
Hydrophobic surface: 428.831	Hydrophilic surface: 98.107

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.