MMsINC Database Search


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MMsINC code: MMs00376731

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(OCCCC)ccc3)ccc1)cccc2

InChI:

InChI=1/C24H22N2O2S/c1-2-3-14-28-20-11-7-8-17(16-20)23(27)25-19-10-6-9-18(15-19)24-26-21-12-4-5-13-22(21)29-24/h4-13,15-16H,2-3,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8436 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.82022	SlogP: 6.3945	Reactive groups: 0

Topological Properties
Globularity: 0.01225	Sterimol/B1: 2.56393	Sterimol/B2: 3.56806	Sterimol/B3: 3.76852
Sterimol/B4: 8.94857	Sterimol/L: 22.1336

Surface and Volume Properties
Accessible surface: 729.351	Positive charged surface: 428.635	Negative charged surface: 300.715	Volume: 390.75
Hydrophobic surface: 639.463	Hydrophilic surface: 89.888

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.