MMsINC Database Search


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MMsINC code: MMs00260896

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1)C

InChI:

InChI=1/C25H24N2O2S/c1-3-4-15-29-21-12-8-18(9-13-21)24(28)26-20-10-6-19(7-11-20)25-27-22-14-5-17(2)16-23(22)30-25/h5-14,16H,3-4,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.721 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -8.29414	SlogP: 6.70292	Reactive groups: 0

Topological Properties
Globularity: 0.00718898	Sterimol/B1: 2.48544	Sterimol/B2: 3.16843	Sterimol/B3: 3.27364
Sterimol/B4: 5.65855	Sterimol/L: 26.5791

Surface and Volume Properties
Accessible surface: 756.026	Positive charged surface: 450.603	Negative charged surface: 305.423	Volume: 407.75
Hydrophobic surface: 664.932	Hydrophilic surface: 91.094

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.