MMsINC Database Search


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MMsINC code: MMs01978652

Type: Neutral
Formula: C₂₀H₁₉N₃OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nccn1-c1cc(ccc1)C

InChI:

InChI=1/C20H19N3OS/c1-15-5-4-7-17(13-15)22-12-10-21-20(22)25-14-19(24)23-11-9-16-6-2-3-8-18(16)23/h2-8,10,12-13H,9,11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.355 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -5.87834	SlogP: 3.86209	Reactive groups: 0

Topological Properties
Globularity: 0.0322538	Sterimol/B1: 2.4225	Sterimol/B2: 4.27694	Sterimol/B3: 4.80812
Sterimol/B4: 5.98518	Sterimol/L: 18.2074

Surface and Volume Properties
Accessible surface: 613.796	Positive charged surface: 381.687	Negative charged surface: 232.109	Volume: 337.625
Hydrophobic surface: 527.203	Hydrophilic surface: 86.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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.