MMsINC Database Search


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MMsINC code: MMs02677287

Type: Neutral
Formula: C₁₂H₁₅NOS

SMILES:

s1c2c(nc1OCCC(C)C)cccc2

InChI:

InChI=1/C12H15NOS/c1-9(2)7-8-14-12-13-10-5-3-4-6-11(10)15-12/h3-6,9H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9844 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -4.28153	SlogP: 3.7212	Reactive groups: 0

Topological Properties
Globularity: 0.0265783	Sterimol/B1: 2.42727	Sterimol/B2: 3.30093	Sterimol/B3: 3.57513
Sterimol/B4: 4.46968	Sterimol/L: 15.5353

Surface and Volume Properties
Accessible surface: 454.721	Positive charged surface: 276.495	Negative charged surface: 178.227	Volume: 221.25
Hydrophobic surface: 366.46	Hydrophilic surface: 88.261

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