MMsINC Database Search


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MMsINC code: MMs03286825

Type: Neutral
Formula: C₁₀H₁₃NOS

SMILES:

SC(CC)C(=O)Nc1ccccc1

InChI:

InChI=1/C10H13NOS/c1-2-9(13)10(12)11-8-6-4-3-5-7-8/h3-7,9,13H,2H2,1H3,(H,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0752 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -3.10441	SlogP: 2.3335	Reactive groups: 1

Topological Properties
Globularity: 0.056601	Sterimol/B1: 2.74689	Sterimol/B2: 3.56742	Sterimol/B3: 4.15197
Sterimol/B4: 4.47536	Sterimol/L: 13.4116

Surface and Volume Properties
Accessible surface: 414.323	Positive charged surface: 238.393	Negative charged surface: 175.93	Volume: 193.625
Hydrophobic surface: 308.615	Hydrophilic surface: 105.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.