MMsINC Database Search


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MMsINC code: MMs00100083

Type: Ionized
Formula: C₁₅H₂₅N₂O₂S+

SMILES:

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

InChI:

InChI=1/C15H24N2O2S/c1-3-12-20(18,19)17-10-8-16(9-11-17)13-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1359 kcal/mol

Physical Properties
Molecular Weight: 297.443 g/mol	logS: -2.26772	SlogP: 0.70172	Reactive groups: 0

Topological Properties
Globularity: 0.0821807	Sterimol/B1: 2.34218	Sterimol/B2: 3.20069	Sterimol/B3: 4.78428
Sterimol/B4: 6.81809	Sterimol/L: 17.1759

Surface and Volume Properties
Accessible surface: 560.786	Positive charged surface: 387.531	Negative charged surface: 173.255	Volume: 302.875
Hydrophobic surface: 455.769	Hydrophilic surface: 105.017

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:

MMs00100082
ASINEX-ZINC00252850