MMsINC Database Search


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MMsINC code: MMs03684667

Type: Ionized
Formula: C₂₂H₂₂N₃OS+

SMILES:

s1c2c(CC[NH+](C2)C(C)C)c(C#N)c1NC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H21N3OS/c1-14(2)25-10-9-18-19(12-23)22(27-20(18)13-25)24-21(26)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,14H,9-10,13H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1107 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -6.38696	SlogP: 3.64105	Reactive groups: 0

Topological Properties
Globularity: 0.0304206	Sterimol/B1: 2.36482	Sterimol/B2: 2.88919	Sterimol/B3: 4.92966
Sterimol/B4: 7.17303	Sterimol/L: 20.3411

Surface and Volume Properties
Accessible surface: 646.071	Positive charged surface: 382.702	Negative charged surface: 253.28	Volume: 370.625
Hydrophobic surface: 493.744	Hydrophilic surface: 152.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03684666
PUBCHEM-ZINC06358278