MMsINC Database Search


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MMsINC code: MMs00162337

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(CC(=O)Nc1c(cccc1C)C)C1=Nc2c(cccc2)C(=O)N1CC(C)C

InChI:

InChI=1/C22H25N3O2S/c1-14(2)12-25-21(27)17-10-5-6-11-18(17)23-22(25)28-13-19(26)24-20-15(3)8-7-9-16(20)4/h5-11,14H,12-13H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.932 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -6.18142	SlogP: 4.77464	Reactive groups: 0

Topological Properties
Globularity: 0.0866509	Sterimol/B1: 2.38458	Sterimol/B2: 5.56702	Sterimol/B3: 6.70358
Sterimol/B4: 7.3967	Sterimol/L: 17.5524

Surface and Volume Properties
Accessible surface: 663.983	Positive charged surface: 416.326	Negative charged surface: 247.657	Volume: 383.25
Hydrophobic surface: 553.523	Hydrophilic surface: 110.46

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.