MMsINC Database Search


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MMsINC code: MMs00849258

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H16N2O2S/c20-22(21,19-13-11-14-6-2-1-3-7-14)16-10-4-8-15-9-5-12-18-17(15)16/h1-10,12,19H,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1674 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.64077	SlogP: 2.75577	Reactive groups: 0

Topological Properties
Globularity: 0.110465	Sterimol/B1: 3.57565	Sterimol/B2: 4.08086	Sterimol/B3: 4.21995
Sterimol/B4: 6.56319	Sterimol/L: 14.1433

Surface and Volume Properties
Accessible surface: 523.579	Positive charged surface: 281.082	Negative charged surface: 236.51	Volume: 289.75
Hydrophobic surface: 435.592	Hydrophilic surface: 87.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.