MMsINC Database Search


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MMsINC code: MMs03765404

Type: Ionized
Formula: C₁₀H₁₆NOS+

SMILES:

s1cccc1C(=O)C(C[NH+](C)C)C

InChI:

InChI=1/C10H15NOS/c1-8(7-11(2)3)10(12)9-5-4-6-13-9/h4-6,8H,7H2,1-3H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0787 kcal/mol

Physical Properties
Molecular Weight: 198.31 g/mol	logS: -1.45365	SlogP: 0.7114	Reactive groups: 0

Topological Properties
Globularity: 0.113257	Sterimol/B1: 1.98242	Sterimol/B2: 3.40039	Sterimol/B3: 4.01377
Sterimol/B4: 5.15172	Sterimol/L: 13.4597

Surface and Volume Properties
Accessible surface: 415.01	Positive charged surface: 276.577	Negative charged surface: 138.433	Volume: 206.25
Hydrophobic surface: 321.04	Hydrophilic surface: 93.97

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:

MMs03765403
PUBCHEM-ZINC06491778