MMsINC Database Search


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MMsINC code: MMs00417559

Type: Ionized
Formula: C₁₁H₁₇N₂OS+

SMILES:

s1cccc1CNC(=O)C[NH+]1CCCC1

InChI:

InChI=1/C11H16N2OS/c14-11(9-13-5-1-2-6-13)12-8-10-4-3-7-15-10/h3-4,7H,1-2,5-6,8-9H2,(H,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9844 kcal/mol

Physical Properties
Molecular Weight: 225.336 g/mol	logS: -1.76356	SlogP: 0.3094	Reactive groups: 0

Topological Properties
Globularity: 0.079335	Sterimol/B1: 2.487	Sterimol/B2: 3.24847	Sterimol/B3: 3.99087
Sterimol/B4: 4.38854	Sterimol/L: 14.9041

Surface and Volume Properties
Accessible surface: 467.566	Positive charged surface: 320.811	Negative charged surface: 146.755	Volume: 223.5
Hydrophobic surface: 389.054	Hydrophilic surface: 78.512

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

MMs00417558
ASINEX-ZINC04968571