MMsINC Database Search


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MMsINC code: MMs02377019

Type: Neutral
Formula: C₁₁H₁₈NS+

SMILES:

S(Cc1ccccc1)C(C[NH3+])(C)C

InChI:

InChI=1/C11H17NS/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h3-7H,8-9,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4522 kcal/mol

Physical Properties
Molecular Weight: 196.338 g/mol	logS: -2.67171	SlogP: 2.2067	Reactive groups: 0

Topological Properties
Globularity: 0.143191	Sterimol/B1: 2.26673	Sterimol/B2: 3.11868	Sterimol/B3: 4.31109
Sterimol/B4: 4.87952	Sterimol/L: 12.9676

Surface and Volume Properties
Accessible surface: 432.296	Positive charged surface: 297.524	Negative charged surface: 134.772	Volume: 215.125
Hydrophobic surface: 319.815	Hydrophilic surface: 112.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02377020
NCID-ZINC01873109