MMsINC Database Search


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MMsINC code: MMs01771962

Type: Neutral
Formula: C₂₆H₂₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C26H26N2O2S/c1-16(2)21-11-5-17(3)13-23(21)30-15-25(29)27-20-9-7-19(8-10-20)26-28-22-12-6-18(4)14-24(22)31-26/h5-14,16H,15H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.995 kcal/mol

Physical Properties
Molecular Weight: 430.572 g/mol	logS: -8.94121	SlogP: 6.72104	Reactive groups: 0

Topological Properties
Globularity: 0.0161569	Sterimol/B1: 2.23541	Sterimol/B2: 2.74787	Sterimol/B3: 4.45574
Sterimol/B4: 8.66197	Sterimol/L: 23.451

Surface and Volume Properties
Accessible surface: 764.492	Positive charged surface: 461.75	Negative charged surface: 302.743	Volume: 424.75
Hydrophobic surface: 654.839	Hydrophilic surface: 109.653

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.