MMsINC Database Search


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MMsINC code: MMs00216767

Type: Neutral
Formula: C₂₀H₁₇NO₃S

SMILES:

S(=O)(=O)(\C(=C/C1=Cc2c(OC1C)cccc2)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C20H17NO3S/c1-14-7-9-18(10-8-14)25(22,23)19(13-21)12-17-11-16-5-3-4-6-20(16)24-15(17)2/h3-12,15H,1-2H3/b19-12+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3976 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -5.75797	SlogP: 4.0407	Reactive groups: 0

Topological Properties
Globularity: 0.0660497	Sterimol/B1: 3.44879	Sterimol/B2: 3.71014	Sterimol/B3: 4.61614
Sterimol/B4: 7.01698	Sterimol/L: 16.9754

Surface and Volume Properties
Accessible surface: 599.116	Positive charged surface: 310.6	Negative charged surface: 288.517	Volume: 328.125
Hydrophobic surface: 470.21	Hydrophilic surface: 128.906

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