MMsINC Database Search


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MMsINC code: MMs00682009

Type: Neutral
Formula: C₂₀H₁₉NO₃S

SMILES:

S1\C(=C\c2ccccc2OCc2ccc(cc2)C)\C(=O)N(CC)C1=O

InChI:

InChI=1/C20H19NO3S/c1-3-21-19(22)18(25-20(21)23)12-16-6-4-5-7-17(16)24-13-15-10-8-14(2)9-11-15/h4-12H,3,13H2,1-2H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9167 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -5.60408	SlogP: 4.89662	Reactive groups: 0

Topological Properties
Globularity: 0.0496222	Sterimol/B1: 2.39383	Sterimol/B2: 3.02378	Sterimol/B3: 4.23244
Sterimol/B4: 10.3405	Sterimol/L: 16.7007

Surface and Volume Properties
Accessible surface: 629.112	Positive charged surface: 353.925	Negative charged surface: 275.187	Volume: 335.625
Hydrophobic surface: 493.917	Hydrophilic surface: 135.195

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.