MMsINC Database Search


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MMsINC code: MMs00794011

Type: Neutral
Formula: C₂₁H₁₅NO₂S

SMILES:

s1c2c(nc1-c1cc(OCC(=O)c3ccccc3)ccc1)cccc2

InChI:

InChI=1/C21H15NO2S/c23-19(15-7-2-1-3-8-15)14-24-17-10-6-9-16(13-17)21-22-18-11-4-5-12-20(18)25-21/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9162 kcal/mol

Physical Properties
Molecular Weight: 345.422 g/mol	logS: -6.90528	SlogP: 5.225	Reactive groups: 0

Topological Properties
Globularity: 0.0013508	Sterimol/B1: 2.37395	Sterimol/B2: 2.37614	Sterimol/B3: 4.43692
Sterimol/B4: 5.15868	Sterimol/L: 20.9361

Surface and Volume Properties
Accessible surface: 613.96	Positive charged surface: 312.079	Negative charged surface: 301.881	Volume: 331.125
Hydrophobic surface: 546.082	Hydrophilic surface: 67.878

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.