MMsINC Database Search


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MMsINC code: MMs00077780

Type: Ionized
Formula: C₁₃H₁₆NOS+

SMILES:

s1cccc1C[NH2+]CC(O)c1ccccc1

InChI:

InChI=1/C13H15NOS/c15-13(11-5-2-1-3-6-11)10-14-9-12-7-4-8-16-12/h1-8,13-15H,9-10H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1135 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.47302	SlogP: 1.907	Reactive groups: 0

Topological Properties
Globularity: 0.0571128	Sterimol/B1: 2.85097	Sterimol/B2: 3.58997	Sterimol/B3: 3.6784
Sterimol/B4: 3.72964	Sterimol/L: 16.0014

Surface and Volume Properties
Accessible surface: 484.025	Positive charged surface: 286.051	Negative charged surface: 197.973	Volume: 237
Hydrophobic surface: 420.584	Hydrophilic surface: 63.441

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:

MMs00077779
ASINEX-ZINC00118334