MMsINC Database Search


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MMsINC code: MMs00320478

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

s1cccc1CN(C(=O)c1cccnc1)CC1=Cc2cc(ccc2NC1=O)C

InChI:

InChI=1/C22H19N3O2S/c1-15-6-7-20-17(10-15)11-18(21(26)24-20)13-25(14-19-5-3-9-28-19)22(27)16-4-2-8-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.793 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -4.84961	SlogP: 4.39602	Reactive groups: 0

Topological Properties
Globularity: 0.0765797	Sterimol/B1: 2.99382	Sterimol/B2: 4.4477	Sterimol/B3: 5.63427
Sterimol/B4: 7.61936	Sterimol/L: 16.2454

Surface and Volume Properties
Accessible surface: 619.433	Positive charged surface: 362.349	Negative charged surface: 257.084	Volume: 365.5
Hydrophobic surface: 521.816	Hydrophilic surface: 97.617

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.