MMsINC Database Search


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MMsINC code: MMs00574414

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C#N)c(OCC)cc1

InChI:

InChI=1/C17H16N2O3S/c1-2-22-17-8-7-15(11-14(17)12-18)23(20,21)19-10-9-13-5-3-4-6-16(13)19/h3-8,11H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2632 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.03469	SlogP: 2.70835	Reactive groups: 0

Topological Properties
Globularity: 0.104176	Sterimol/B1: 2.92167	Sterimol/B2: 3.79612	Sterimol/B3: 5.46287
Sterimol/B4: 6.80762	Sterimol/L: 14.8209

Surface and Volume Properties
Accessible surface: 559.753	Positive charged surface: 323.527	Negative charged surface: 236.226	Volume: 299.375
Hydrophobic surface: 403.217	Hydrophilic surface: 156.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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.