MMsINC Database Search


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MMsINC code: MMs01236771

Type: Ionized
Formula: C₁₈H₂₃N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(Oc2ccccc2OC)cc1

InChI:

InChI=1/C18H22N2O4S/c1-19-11-13-20(14-12-19)25(21,22)16-9-7-15(8-10-16)24-18-6-4-3-5-17(18)23-2/h3-10H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9285 kcal/mol

Physical Properties
Molecular Weight: 363.458 g/mol	logS: -3.15387	SlogP: 1.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0873749	Sterimol/B1: 2.74229	Sterimol/B2: 3.92731	Sterimol/B3: 3.92835
Sterimol/B4: 8.0331	Sterimol/L: 16.5374

Surface and Volume Properties
Accessible surface: 613.87	Positive charged surface: 436.896	Negative charged surface: 176.974	Volume: 344.125
Hydrophobic surface: 496.359	Hydrophilic surface: 117.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01236770
ENAMINE-ZINC00953566