MMsINC Database Search


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MMsINC code: MMs00371465

Type: Neutral
Formula: C₂₂H₂₃N₂OS+

SMILES:

S\1c2c(N(C)/C/1=C/c1[n+](c3c(cc(cc3)C)cc1)CC)cc(OC)cc2

InChI:

InChI=1/C22H23N2OS/c1-5-24-17(8-7-16-12-15(2)6-10-19(16)24)13-22-23(3)20-14-18(25-4)9-11-21(20)26-22/h6-14H,5H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.256 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -5.74464	SlogP: 5.27112	Reactive groups: 0

Topological Properties
Globularity: 0.061381	Sterimol/B1: 2.02341	Sterimol/B2: 2.44752	Sterimol/B3: 5.61939
Sterimol/B4: 6.3237	Sterimol/L: 19.9741

Surface and Volume Properties
Accessible surface: 622.244	Positive charged surface: 420.703	Negative charged surface: 196.64	Volume: 361.625
Hydrophobic surface: 549.118	Hydrophilic surface: 73.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.