MMsINC Database Search


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MMsINC code: MMs01231358

Type: Neutral
Formula: C₁₃H₁₃NOS

SMILES:

s1cccc1CNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C13H13NOS/c1-10-4-2-5-11(8-10)13(15)14-9-12-6-3-7-16-12/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3722 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -3.5795	SlogP: 3.25292	Reactive groups: 0

Topological Properties
Globularity: 0.0354995	Sterimol/B1: 3.29486	Sterimol/B2: 3.50237	Sterimol/B3: 3.9161
Sterimol/B4: 5.08834	Sterimol/L: 15.11

Surface and Volume Properties
Accessible surface: 467.169	Positive charged surface: 239.214	Negative charged surface: 227.955	Volume: 226.5
Hydrophobic surface: 419.362	Hydrophilic surface: 47.807

Pharmacophoric Properties
Hydrogen bond donors: 1	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.