MMsINC Database Search


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MMsINC code: MMs00699185

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)c1cc(OCCC)ccc1)cccc2

InChI:

InChI=1/C23H20N2O2S/c1-2-14-27-17-9-7-8-16(15-17)22(26)24-19-11-4-3-10-18(19)23-25-20-12-5-6-13-21(20)28-23/h3-13,15H,2,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.879 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -7.305	SlogP: 6.0044	Reactive groups: 0

Topological Properties
Globularity: 0.0251865	Sterimol/B1: 2.97081	Sterimol/B2: 4.12354	Sterimol/B3: 6.00056
Sterimol/B4: 7.99443	Sterimol/L: 19.1359

Surface and Volume Properties
Accessible surface: 662.352	Positive charged surface: 391.837	Negative charged surface: 270.516	Volume: 371.625
Hydrophobic surface: 580.626	Hydrophilic surface: 81.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.