MMsINC Database Search


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MMsINC code: MMs00801369

Type: Ionized
Formula: C₁₀H₁₇N₂OS+

SMILES:

s1cccc1CC(=O)NCC[NH+](C)C

InChI:

InChI=1/C10H16N2OS/c1-12(2)6-5-11-10(13)8-9-4-3-7-14-9/h3-4,7H,5-6,8H2,1-2H3,(H,11,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6627 kcal/mol

Physical Properties
Molecular Weight: 213.325 g/mol	logS: -1.27265	SlogP: -0.44873	Reactive groups: 0

Topological Properties
Globularity: 0.0702067	Sterimol/B1: 2.27315	Sterimol/B2: 3.20192	Sterimol/B3: 3.53205
Sterimol/B4: 5.35721	Sterimol/L: 13.8996

Surface and Volume Properties
Accessible surface: 453.959	Positive charged surface: 327.821	Negative charged surface: 126.138	Volume: 218.375
Hydrophobic surface: 355.895	Hydrophilic surface: 98.064

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:

MMs00801368
CHEMBRIDGE-ZINC04845066