MMsINC Database Search


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MMsINC code: MMs02260907

Type: Neutral
Formula: C₁₂H₁₃NOS

SMILES:

s1c2c(nc1C1(OCCC1)C)cccc2

InChI:

InChI=1/C12H13NOS/c1-12(7-4-8-14-12)11-13-9-5-2-3-6-10(9)15-11/h2-3,5-6H,4,7-8H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8057 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -2.8976	SlogP: 3.6334	Reactive groups: 0

Topological Properties
Globularity: 0.0934681	Sterimol/B1: 2.39066	Sterimol/B2: 2.46918	Sterimol/B3: 5.02959
Sterimol/B4: 5.33661	Sterimol/L: 12.8313

Surface and Volume Properties
Accessible surface: 421.831	Positive charged surface: 262.101	Negative charged surface: 159.73	Volume: 209.5
Hydrophobic surface: 376.842	Hydrophilic surface: 44.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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.