MMsINC Database Search


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MMsINC code: MMs00348820

Type: Neutral
Formula: C₁₃H₁₈NOS+

SMILES:

s1c2cc(OC)ccc2[n+](CCCC)c1C

InChI:

InChI=1/C13H18NOS/c1-4-5-8-14-10(2)16-13-9-11(15-3)6-7-12(13)14/h6-7,9H,4-5,8H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9746 kcal/mol

Physical Properties
Molecular Weight: 236.359 g/mol	logS: -3.02648	SlogP: 3.57232	Reactive groups: 0

Topological Properties
Globularity: 0.059497	Sterimol/B1: 2.15345	Sterimol/B2: 2.18993	Sterimol/B3: 3.86579
Sterimol/B4: 7.64095	Sterimol/L: 13.9757

Surface and Volume Properties
Accessible surface: 469.708	Positive charged surface: 322.827	Negative charged surface: 146.88	Volume: 240.125
Hydrophobic surface: 424.768	Hydrophilic surface: 44.94

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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Ions/Tautomers related molecules: no related molecules available.