MMsINC Database Search


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MMsINC code: MMs03883493

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c(ccc1C(=O)Nc1ccccc1C)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C22H21N3OS/c1-3-14-25-18-11-7-6-10-17(18)23-21(25)19-12-13-20(27-19)22(26)24-16-9-5-4-8-15(16)2/h4-13H,3,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5224 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.81916	SlogP: 6.00192	Reactive groups: 0

Topological Properties
Globularity: 0.0468425	Sterimol/B1: 2.29175	Sterimol/B2: 2.53494	Sterimol/B3: 5.52667
Sterimol/B4: 8.33504	Sterimol/L: 19.6103

Surface and Volume Properties
Accessible surface: 648.164	Positive charged surface: 369.131	Negative charged surface: 279.033	Volume: 365.75
Hydrophobic surface: 573.694	Hydrophilic surface: 74.47

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.