MMsINC Database Search


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MMsINC code: MMs03891906

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(cc1)CNC(=O)c1cc(OCCC)ccc1)cccc2

InChI:

InChI=1/C24H22N2O2S/c1-2-14-28-20-7-5-6-19(15-20)23(27)25-16-17-10-12-18(13-11-17)24-26-21-8-3-4-9-22(21)29-24/h3-13,15H,2,14,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6278 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.24904	SlogP: 5.9485	Reactive groups: 0

Topological Properties
Globularity: 0.026262	Sterimol/B1: 2.71886	Sterimol/B2: 3.91814	Sterimol/B3: 3.95829
Sterimol/B4: 6.14604	Sterimol/L: 24.8552

Surface and Volume Properties
Accessible surface: 727.907	Positive charged surface: 421.966	Negative charged surface: 305.941	Volume: 390.125
Hydrophobic surface: 627.068	Hydrophilic surface: 100.839

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.