MMsINC Database Search


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MMsINC code: MMs02348515

Type: Ionized
Formula: C₁₂H₁₈NOS+

SMILES:

s1cccc1C(=O)CC[NH+]1CCCCC1

InChI:

InChI=1/C12H17NOS/c14-11(12-5-4-10-15-12)6-9-13-7-2-1-3-8-13/h4-5,10H,1-3,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0038 kcal/mol

Physical Properties
Molecular Weight: 224.348 g/mol	logS: -2.00603	SlogP: 1.3897	Reactive groups: 0

Topological Properties
Globularity: 0.0499541	Sterimol/B1: 3.22069	Sterimol/B2: 3.3859	Sterimol/B3: 3.63364
Sterimol/B4: 3.89212	Sterimol/L: 15.0541

Surface and Volume Properties
Accessible surface: 460.205	Positive charged surface: 304.34	Negative charged surface: 155.866	Volume: 230.375
Hydrophobic surface: 403.378	Hydrophilic surface: 56.827

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02348514
NCID-ZINC01724533