MMsINC Database Search


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MMsINC code: MMs02146607

Type: Neutral
Formula: C₁₂H₁₃NOS

SMILES:

s1cc(c2cc(ccc12)C)CC(=O)NC

InChI:

InChI=1/C12H13NOS/c1-8-3-4-11-10(5-8)9(7-15-11)6-12(14)13-2/h3-5,7H,6H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.265 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -3.56683	SlogP: 2.49819	Reactive groups: 0

Topological Properties
Globularity: 0.090104	Sterimol/B1: 2.06647	Sterimol/B2: 2.94235	Sterimol/B3: 3.32886
Sterimol/B4: 7.88131	Sterimol/L: 12.449

Surface and Volume Properties
Accessible surface: 441.701	Positive charged surface: 275.358	Negative charged surface: 162.557	Volume: 214.875
Hydrophobic surface: 393.884	Hydrophilic surface: 47.817

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.