MMsINC Database Search


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MMsINC code: MMs00882507

Type: Ionized
Formula: C₂₀H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccc(cc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O2S/c1-3-18-6-8-19(9-7-18)16-21-12-14-22(15-13-21)25(23,24)20-10-4-17(2)5-11-20/h4-11H,3,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3206 kcal/mol

Physical Properties
Molecular Weight: 359.514 g/mol	logS: -4.55174	SlogP: 1.91319	Reactive groups: 0

Topological Properties
Globularity: 0.102051	Sterimol/B1: 3.77048	Sterimol/B2: 4.56857	Sterimol/B3: 4.60706
Sterimol/B4: 6.40352	Sterimol/L: 16.5532

Surface and Volume Properties
Accessible surface: 624.571	Positive charged surface: 413.634	Negative charged surface: 210.937	Volume: 362.375
Hydrophobic surface: 520.207	Hydrophilic surface: 104.364

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00882506
CHEMDIV-ZINC02501455