MMsINC Database Search


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MMsINC code: MMs03320845

Type: Neutral
Formula: C₁₃H₁₅NOS

SMILES:

s1c2c(nc1C(O)(C=C(C)C)C)cccc2

InChI:

InChI=1/C13H15NOS/c1-9(2)8-13(3,15)12-14-10-6-4-5-7-11(10)16-12/h4-8,15H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.589 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -3.15707	SlogP: 3.7815	Reactive groups: 0

Topological Properties
Globularity: 0.0516967	Sterimol/B1: 2.99107	Sterimol/B2: 3.13193	Sterimol/B3: 3.92332
Sterimol/B4: 4.93863	Sterimol/L: 13.8286

Surface and Volume Properties
Accessible surface: 449.787	Positive charged surface: 259.183	Negative charged surface: 190.604	Volume: 229
Hydrophobic surface: 374.385	Hydrophilic surface: 75.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.