MMsINC Database Search


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MMsINC code: MMs01010955

Type: Neutral
Formula: C₁₉H₁₇N₃OS

SMILES:

S1Cc2c([nH]nc2C(=O)Nc2ccc(cc2)CC)-c2c1cccc2

InChI:

InChI=1/C19H17N3OS/c1-2-12-7-9-13(10-8-12)20-19(23)18-15-11-24-16-6-4-3-5-14(16)17(15)21-22-18/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9893 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -6.47195	SlogP: 4.76347	Reactive groups: 0

Topological Properties
Globularity: 0.0212051	Sterimol/B1: 2.39286	Sterimol/B2: 4.10088	Sterimol/B3: 4.19732
Sterimol/B4: 4.34858	Sterimol/L: 19.8141

Surface and Volume Properties
Accessible surface: 584.075	Positive charged surface: 339.271	Negative charged surface: 244.804	Volume: 317.25
Hydrophobic surface: 413.544	Hydrophilic surface: 170.531

Pharmacophoric Properties
Hydrogen bond donors: 3	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.