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MMsINC code: MMs00264484

Type: Ionized
Formula: C₁₅H₁₈NOS+

SMILES:

s1cccc1C[NH2+]Cc1ccccc1OCC=C

InChI:

InChI=1/C15H17NOS/c1-2-9-17-15-8-4-3-6-13(15)11-16-12-14-7-5-10-18-14/h2-8,10,16H,1,9,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4374 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.22217	SlogP: 3.1093	Reactive groups: 0

Topological Properties
Globularity: 0.11078	Sterimol/B1: 2.097	Sterimol/B2: 2.51628	Sterimol/B3: 4.22506
Sterimol/B4: 8.62246	Sterimol/L: 13.911

Surface and Volume Properties
Accessible surface: 508.235	Positive charged surface: 305.763	Negative charged surface: 202.472	Volume: 269.25
Hydrophobic surface: 433.003	Hydrophilic surface: 75.232

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

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Parent related molecule:

MMs00264483
ASINEX-ZINC02178125