MMsINC Database Search


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MMsINC code: MMs03028138

Type: Ionized
Formula: C₁₅H₂₁N₂O₂S+

SMILES:

S(=O)(=O)(NCC#CC[NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C15H20N2O2S/c18-20(19,15-9-3-1-4-10-15)16-11-5-8-14-17-12-6-2-7-13-17/h1,3-4,9-10,16H,2,6-7,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.8901 kcal/mol

Physical Properties
Molecular Weight: 293.411 g/mol	logS: -2.77875	SlogP: 0.037108	Reactive groups: 0

Topological Properties
Globularity: 0.0589892	Sterimol/B1: 3.04432	Sterimol/B2: 3.89954	Sterimol/B3: 4.8188
Sterimol/B4: 4.82308	Sterimol/L: 17.0802

Surface and Volume Properties
Accessible surface: 558.296	Positive charged surface: 358.988	Negative charged surface: 199.308	Volume: 291.875
Hydrophobic surface: 409.697	Hydrophilic surface: 148.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03028137
PUBCHEM-ZINC03632345