MMsINC Database Search


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MMsINC code: MMs00438005

Type: Ionized
Formula: C₁₄H₁₈NOS+

SMILES:

s1ccc(C)c1C[NH2+]CC(O)c1ccccc1

InChI:

InChI=1/C14H17NOS/c1-11-7-8-17-14(11)10-15-9-13(16)12-5-3-2-4-6-12/h2-8,13,15-16H,9-10H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7701 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -2.63349	SlogP: 2.21542	Reactive groups: 0

Topological Properties
Globularity: 0.0525554	Sterimol/B1: 2.08084	Sterimol/B2: 3.37631	Sterimol/B3: 3.52423
Sterimol/B4: 6.1462	Sterimol/L: 15.831

Surface and Volume Properties
Accessible surface: 506.999	Positive charged surface: 299.002	Negative charged surface: 207.997	Volume: 255.25
Hydrophobic surface: 448.22	Hydrophilic surface: 58.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00438004
ASINEX-ZINC05019941