MMsINC Database Search


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MMsINC code: MMs02891859

Type: Ionized
Formula: C₁₀H₁₆NOS+

SMILES:

S(Cc1ccc(OC)cc1)CC[NH3+]

InChI:

InChI=1/C10H15NOS/c1-12-10-4-2-9(3-5-10)8-13-7-6-11/h2-5H,6-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0392 kcal/mol

Physical Properties
Molecular Weight: 198.31 g/mol	logS: -2.06767	SlogP: 1.4367	Reactive groups: 0

Topological Properties
Globularity: 0.0400018	Sterimol/B1: 2.64716	Sterimol/B2: 2.68564	Sterimol/B3: 3.62857
Sterimol/B4: 4.57143	Sterimol/L: 15.9118

Surface and Volume Properties
Accessible surface: 452.456	Positive charged surface: 345.764	Negative charged surface: 106.692	Volume: 205.75
Hydrophobic surface: 324.942	Hydrophilic surface: 127.514

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:

MMs02891858
PUBCHEM-ZINC02519011