MMsINC Database Search


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MMsINC code: MMs00105227

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cccc1C(=O)Nc1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H17N3OS/c1-14-8-10-15(11-9-14)13-23-17-6-3-2-5-16(17)21-20(23)22-19(24)18-7-4-12-25-18/h2-12H,13H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1143 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -6.31881	SlogP: 4.97322	Reactive groups: 0

Topological Properties
Globularity: 0.0972622	Sterimol/B1: 2.18534	Sterimol/B2: 2.31063	Sterimol/B3: 5.16034
Sterimol/B4: 11.1272	Sterimol/L: 14.9346

Surface and Volume Properties
Accessible surface: 602.125	Positive charged surface: 306.022	Negative charged surface: 296.103	Volume: 332.5
Hydrophobic surface: 527.036	Hydrophilic surface: 75.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.