MMsINC Database Search


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MMsINC code: MMs00077303

Type: Ionized
Formula: C₁₆H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C1CCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C16H24N2O3S/c1-21-15-6-8-16(9-7-15)22(19,20)18-12-10-17(11-13-18)14-4-2-3-5-14/h6-9,14H,2-5,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6655 kcal/mol

Physical Properties
Molecular Weight: 325.453 g/mol	logS: -2.32708	SlogP: 0.527	Reactive groups: 0

Topological Properties
Globularity: 0.111879	Sterimol/B1: 2.29803	Sterimol/B2: 3.33939	Sterimol/B3: 4.66603
Sterimol/B4: 7.36388	Sterimol/L: 16.3968

Surface and Volume Properties
Accessible surface: 561.047	Positive charged surface: 409.666	Negative charged surface: 151.382	Volume: 315.125
Hydrophobic surface: 468.419	Hydrophilic surface: 92.628

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:

MMs00077302
ASINEX-ZINC00115807