MMsINC Database Search


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MMsINC code: MMs00712860

Type: Ionized
Formula: C₁₃H₁₆NOS+

SMILES:

s1cccc1C[NH2+]Cc1ccccc1OC

InChI:

InChI=1/C13H15NOS/c1-15-13-7-3-2-5-11(13)9-14-10-12-6-4-8-16-12/h2-8,14H,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2427 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.72594	SlogP: 2.5531	Reactive groups: 0

Topological Properties
Globularity: 0.074692	Sterimol/B1: 1.969	Sterimol/B2: 2.91395	Sterimol/B3: 3.63637
Sterimol/B4: 7.02589	Sterimol/L: 13.9755

Surface and Volume Properties
Accessible surface: 469.654	Positive charged surface: 305.102	Negative charged surface: 164.552	Volume: 238.125
Hydrophobic surface: 442.263	Hydrophilic surface: 27.391

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:

MMs00712859
CHEMBRIDGE-ZINC02651913