MMsINC Database Search


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MMsINC code: MMs03316629

Type: Ionized
Formula: C₂₀H₁₈NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5448 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -6.089	SlogP: 3.94426	Reactive groups: 0

Topological Properties
Globularity: 0.0540136	Sterimol/B1: 2.31858	Sterimol/B2: 4.01546	Sterimol/B3: 4.58368
Sterimol/B4: 7.02584	Sterimol/L: 19.8209

Surface and Volume Properties
Accessible surface: 629.056	Positive charged surface: 348.407	Negative charged surface: 280.649	Volume: 336.375
Hydrophobic surface: 526.958	Hydrophilic surface: 102.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03316628
PUBCHEM-ZINC05592508