MMsINC Database Search


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MMsINC code: MMs03153558

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(C)c1ccccc1\N=C\c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C22H23N3O2S/c1-28-21-9-5-3-7-19(21)23-14-17-15-25(20-8-4-2-6-18(17)20)16-22(26)24-10-12-27-13-11-24/h2-9,14-15H,10-13,16H2,1H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.365 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -4.87299	SlogP: 4.239	Reactive groups: 0

Topological Properties
Globularity: 0.0908209	Sterimol/B1: 2.26893	Sterimol/B2: 5.48681	Sterimol/B3: 5.5281
Sterimol/B4: 6.2832	Sterimol/L: 18.2093

Surface and Volume Properties
Accessible surface: 676.762	Positive charged surface: 437.076	Negative charged surface: 234.26	Volume: 381.625
Hydrophobic surface: 585.902	Hydrophilic surface: 90.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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.