MMsINC Database Search


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MMsINC code: MMs01406522

Type: Neutral
Formula: C₁₁H₁₅NOS

SMILES:

S(Cc1ccccc1C)C(C(=O)N)C

InChI:

InChI=1/C11H15NOS/c1-8-5-3-4-6-10(8)7-14-9(2)11(12)13/h3-6,9H,7H2,1-2H3,(H2,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5965 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -3.43001	SlogP: 2.36842	Reactive groups: 0

Topological Properties
Globularity: 0.0728443	Sterimol/B1: 2.26831	Sterimol/B2: 3.21917	Sterimol/B3: 3.71313
Sterimol/B4: 6.27045	Sterimol/L: 13.6099

Surface and Volume Properties
Accessible surface: 428.816	Positive charged surface: 253.188	Negative charged surface: 175.628	Volume: 210.375
Hydrophobic surface: 281.324	Hydrophilic surface: 147.492

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.