MMsINC Database Search


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MMsINC code: MMs01707164

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(nc1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C22H23N3O2S/c1-2-25(20-10-4-3-5-11-20)28(26,27)21-12-13-22(23-16-21)24-15-14-18-8-6-7-9-19(18)17-24/h3-13,16H,2,14-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.608 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -4.38181	SlogP: 4.12587	Reactive groups: 0

Topological Properties
Globularity: 0.0595414	Sterimol/B1: 2.50252	Sterimol/B2: 2.59861	Sterimol/B3: 5.54888
Sterimol/B4: 7.11101	Sterimol/L: 19.1793

Surface and Volume Properties
Accessible surface: 637.78	Positive charged surface: 381.207	Negative charged surface: 256.573	Volume: 376.625
Hydrophobic surface: 543.484	Hydrophilic surface: 94.296

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.