MMsINC Database Search


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MMsINC code: MMs03844002

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)c1cc(OC(CC)C)ccc1)cccc2

InChI:

InChI=1/C24H22N2O2S/c1-3-16(2)28-18-10-8-9-17(15-18)23(27)25-20-12-5-4-11-19(20)24-26-21-13-6-7-14-22(21)29-24/h4-16H,3H2,1-2H3,(H,25,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.057 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.63221	SlogP: 6.3929	Reactive groups: 0

Topological Properties
Globularity: 0.0326334	Sterimol/B1: 3.21517	Sterimol/B2: 4.16935	Sterimol/B3: 6.14883
Sterimol/B4: 7.87208	Sterimol/L: 18.0753

Surface and Volume Properties
Accessible surface: 678.404	Positive charged surface: 402.306	Negative charged surface: 276.098	Volume: 388.25
Hydrophobic surface: 576.372	Hydrophilic surface: 102.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.