MMsINC Database Search


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MMsINC code: MMs01137746

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C22H19N3O2S/c26-21-15-28-20-7-2-1-6-19(20)25(21)14-17-4-3-5-18(12-17)22(27)24-13-16-8-10-23-11-9-16/h1-12H,13-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.367 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -5.07501	SlogP: 4.1833	Reactive groups: 0

Topological Properties
Globularity: 0.0913838	Sterimol/B1: 2.58591	Sterimol/B2: 3.17884	Sterimol/B3: 5.75137
Sterimol/B4: 8.18301	Sterimol/L: 17.3878

Surface and Volume Properties
Accessible surface: 642.854	Positive charged surface: 396.992	Negative charged surface: 245.862	Volume: 365.375
Hydrophobic surface: 503.08	Hydrophilic surface: 139.774

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.