MMsINC Database Search


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MMsINC code: MMs00829994

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C17H16N2O2S/c1-2-13-7-9-16(10-8-13)22(20,21)19-15-11-14-5-3-4-6-17(14)18-12-15/h3-12,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2951 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.6244	SlogP: 3.59797	Reactive groups: 0

Topological Properties
Globularity: 0.120187	Sterimol/B1: 2.81626	Sterimol/B2: 3.4711	Sterimol/B3: 4.20142
Sterimol/B4: 7.49324	Sterimol/L: 14.0494

Surface and Volume Properties
Accessible surface: 536.393	Positive charged surface: 312.462	Negative charged surface: 220.68	Volume: 290.875
Hydrophobic surface: 408.734	Hydrophilic surface: 127.659

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.