MMsINC Database Search


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MMsINC code: MMs03293653

Type: Ionized
Formula: C₁₉H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(NC1CC[NH+](CC1)Cc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O3S/c1-24-18-7-9-19(10-8-18)25(22,23)20-17-11-13-21(14-12-17)15-16-5-3-2-4-6-16/h2-10,17,20H,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3461 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -3.46702	SlogP: 1.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0771205	Sterimol/B1: 2.31221	Sterimol/B2: 3.92199	Sterimol/B3: 4.31076
Sterimol/B4: 7.44177	Sterimol/L: 19.5099

Surface and Volume Properties
Accessible surface: 628.177	Positive charged surface: 420.099	Negative charged surface: 208.078	Volume: 351.75
Hydrophobic surface: 525.079	Hydrophilic surface: 103.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03293652
PUBCHEM-ZINC05513904