MMsINC Database Search


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MMsINC code: MMs01433454

Type: Ionized
Formula: C₁₅H₂₀NOS+

SMILES:

s1cccc1CC([NH2+]Cc1ccc(OC)cc1)C

InChI:

InChI=1/C15H19NOS/c1-12(10-15-4-3-9-18-15)16-11-13-5-7-14(17-2)8-6-13/h3-9,12,16H,10-11H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6429 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -3.11462	SlogP: 2.71767	Reactive groups: 0

Topological Properties
Globularity: 0.0640018	Sterimol/B1: 2.09743	Sterimol/B2: 3.37875	Sterimol/B3: 3.60512
Sterimol/B4: 8.56604	Sterimol/L: 14.4522

Surface and Volume Properties
Accessible surface: 523.989	Positive charged surface: 347.015	Negative charged surface: 176.974	Volume: 273.625
Hydrophobic surface: 482.711	Hydrophilic surface: 41.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01433453
ENAMINE-ZINC03423938