MMsINC Database Search


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MMsINC code: MMs01458046

Type: Neutral
Formula: C₂₀H₁₅NO₃S

SMILES:

s1c2c(nc1COC(=O)COc1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C20H15NO3S/c22-20(24-12-19-21-17-7-3-4-8-18(17)25-19)13-23-16-10-9-14-5-1-2-6-15(14)11-16/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7504 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -6.00614	SlogP: 4.8381	Reactive groups: 1

Topological Properties
Globularity: 0.0219735	Sterimol/B1: 3.22305	Sterimol/B2: 3.90955	Sterimol/B3: 3.95171
Sterimol/B4: 5.36081	Sterimol/L: 20.9692

Surface and Volume Properties
Accessible surface: 630.563	Positive charged surface: 329.645	Negative charged surface: 289.847	Volume: 323.75
Hydrophobic surface: 548.756	Hydrophilic surface: 81.807

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.