MMsINC Database Search


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MMsINC code: MMs00927725

Type: Neutral
Formula: C₁₃H₁₃NOS

SMILES:

S=C/1OC(=C\C\1=C\N(C)C)c1ccccc1

InChI:

InChI=1/C13H13NOS/c1-14(2)9-11-8-12(15-13(11)16)10-6-4-3-5-7-10/h3-9H,1-2H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.183 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -4.24036	SlogP: 2.8306	Reactive groups: 0

Topological Properties
Globularity: 0.0404815	Sterimol/B1: 2.35033	Sterimol/B2: 4.02423	Sterimol/B3: 4.29461
Sterimol/B4: 4.59927	Sterimol/L: 14.7266

Surface and Volume Properties
Accessible surface: 451.158	Positive charged surface: 278.06	Negative charged surface: 173.098	Volume: 228.375
Hydrophobic surface: 384.521	Hydrophilic surface: 66.637

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.