MMsINC Database Search


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MMsINC code: MMs01985835

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCCC)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C18H17NO3S/c1-2-12-22-16-10-8-15(9-11-16)13-18(14-19)23(20,21)17-6-4-3-5-7-17/h3-11,13H,2,12H2,1H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0448 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.82157	SlogP: 3.81378	Reactive groups: 0

Topological Properties
Globularity: 0.0514123	Sterimol/B1: 3.63313	Sterimol/B2: 4.03181	Sterimol/B3: 4.72375
Sterimol/B4: 4.76058	Sterimol/L: 18.4513

Surface and Volume Properties
Accessible surface: 586.167	Positive charged surface: 313.444	Negative charged surface: 272.723	Volume: 309
Hydrophobic surface: 451.132	Hydrophilic surface: 135.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.