MMsINC Database Search


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MMsINC code: MMs00014137

Type: Neutral
Formula: C₁₀H₁₃NO₂S

SMILES:

S=C(N)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C10H13NO2S/c1-12-8-4-3-7(6-10(11)14)5-9(8)13-2/h3-5H,6H2,1-2H3,(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8167 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -2.85262	SlogP: 1.53237	Reactive groups: 0

Topological Properties
Globularity: 0.076963	Sterimol/B1: 2.64739	Sterimol/B2: 3.10455	Sterimol/B3: 4.01366
Sterimol/B4: 7.03615	Sterimol/L: 12.8309

Surface and Volume Properties
Accessible surface: 425.418	Positive charged surface: 313.928	Negative charged surface: 111.49	Volume: 199.75
Hydrophobic surface: 286.49	Hydrophilic surface: 138.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.