MMsINC Database Search


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MMsINC code: MMs00639052

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)COc2cc(ccc2C)C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.99 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.91077	SlogP: 5.90606	Reactive groups: 0

Topological Properties
Globularity: 0.00903105	Sterimol/B1: 2.39955	Sterimol/B2: 2.56365	Sterimol/B3: 3.74854
Sterimol/B4: 7.33669	Sterimol/L: 23.5268

Surface and Volume Properties
Accessible surface: 711.996	Positive charged surface: 417.145	Negative charged surface: 294.851	Volume: 389.875
Hydrophobic surface: 640.019	Hydrophilic surface: 71.977

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.