MMsINC Database Search


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MMsINC code: MMs02798739

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

s1cccc1C(=O)Nc1ncc(NC(=O)c2ccc(OC)cc2)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0493 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.3955	SlogP: 3.96472	Reactive groups: 0

Topological Properties
Globularity: 0.0115723	Sterimol/B1: 2.14395	Sterimol/B2: 2.34738	Sterimol/B3: 3.68408
Sterimol/B4: 7.40243	Sterimol/L: 22.001

Surface and Volume Properties
Accessible surface: 630.107	Positive charged surface: 365.199	Negative charged surface: 264.908	Volume: 337.625
Hydrophobic surface: 530.871	Hydrophilic surface: 99.236

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.