MMsINC Database Search


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MMsINC code: MMs02668259

Type: Neutral
Formula: C₁₃H₁₃NOS

SMILES:

S(C(C)c1ccccc1)c1[n+]([O-])cccc1

InChI:

InChI=1/C13H13NOS/c1-11(12-7-3-2-4-8-12)16-13-9-5-6-10-14(13)15/h2-11H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2732 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -3.8878	SlogP: 3.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0589176	Sterimol/B1: 2.30985	Sterimol/B2: 3.15096	Sterimol/B3: 4.49278
Sterimol/B4: 4.86014	Sterimol/L: 14.4355

Surface and Volume Properties
Accessible surface: 445.079	Positive charged surface: 225.694	Negative charged surface: 219.386	Volume: 226
Hydrophobic surface: 374.633	Hydrophilic surface: 70.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.