MMsINC Database Search


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MMsINC code: MMs02855650

Type: Neutral
Formula: C₁₆H₁₃NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1ccccc1

InChI:

InChI=1/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.494 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -4.512	SlogP: 3.4018	Reactive groups: 0

Topological Properties
Globularity: 0.303975	Sterimol/B1: 2.13174	Sterimol/B2: 3.44046	Sterimol/B3: 4.98566
Sterimol/B4: 7.18464	Sterimol/L: 11.8845

Surface and Volume Properties
Accessible surface: 460.826	Positive charged surface: 257.222	Negative charged surface: 203.603	Volume: 253.125
Hydrophobic surface: 391.461	Hydrophilic surface: 69.365

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.