MMsINC Database Search


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MMsINC code: MMs00106914

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

S=C(Nc1ncccc1O)NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H15N3O2S/c23-16-7-4-12-20-17(16)21-19(25)22-18(24)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-12,23H,(H2,20,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.874 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -5.93591	SlogP: 3.581	Reactive groups: 0

Topological Properties
Globularity: 0.000600025	Sterimol/B1: 2.30815	Sterimol/B2: 2.35785	Sterimol/B3: 3.64592
Sterimol/B4: 5.11784	Sterimol/L: 20.5158

Surface and Volume Properties
Accessible surface: 596.658	Positive charged surface: 311.78	Negative charged surface: 273.807	Volume: 318.625
Hydrophobic surface: 437.851	Hydrophilic surface: 158.807

Pharmacophoric Properties
Hydrogen bond donors: 3	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.