MMsINC Database Search


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MMsINC code: MMs03552018

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OC(C)C)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C19H19NO3S/c1-14(2)23-17-8-6-16(7-9-17)12-19(13-20)24(21,22)18-10-4-15(3)5-11-18/h4-12,14H,1-3H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8696 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.42093	SlogP: 4.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0881015	Sterimol/B1: 2.64829	Sterimol/B2: 4.22894	Sterimol/B3: 4.40999
Sterimol/B4: 8.01675	Sterimol/L: 17.0699

Surface and Volume Properties
Accessible surface: 602.233	Positive charged surface: 336.602	Negative charged surface: 265.631	Volume: 329.125
Hydrophobic surface: 452.69	Hydrophilic surface: 149.543

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.