MMsINC Database Search


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MMsINC code: MMs00695178

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)c1ccc(OCCCC)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.199 kcal/mol

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

Topological Properties
Globularity: 0.0277197	Sterimol/B1: 2.71656	Sterimol/B2: 4.08201	Sterimol/B3: 6.29242
Sterimol/B4: 7.33228	Sterimol/L: 18.8537

Surface and Volume Properties
Accessible surface: 702.862	Positive charged surface: 423.846	Negative charged surface: 279.016	Volume: 390.75
Hydrophobic surface: 618.503	Hydrophilic surface: 84.359

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.