MMsINC Database Search


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MMsINC code: MMs00115052

Type: Neutral
Formula: C₁₂H₁₅NOS

SMILES:

S=C(N1CCCCC1)c1cc(O)ccc1

InChI:

InChI=1/C12H15NOS/c14-11-6-4-5-10(9-11)12(15)13-7-2-1-3-8-13/h4-6,9,14H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9452 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -3.28912	SlogP: 2.5536	Reactive groups: 0

Topological Properties
Globularity: 0.116514	Sterimol/B1: 2.46471	Sterimol/B2: 2.91239	Sterimol/B3: 3.97854
Sterimol/B4: 6.49635	Sterimol/L: 12.1083

Surface and Volume Properties
Accessible surface: 429.8	Positive charged surface: 270.075	Negative charged surface: 159.725	Volume: 218.25
Hydrophobic surface: 317.423	Hydrophilic surface: 112.377

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