MMsINC Database Search


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MMsINC code: MMs02212161

Type: Neutral
Formula: C₂₆H₂₆N₂OS

SMILES:

s1c2cc(ccc2nc1-c1ccc(\N=C\c2ccc(OCCC(C)C)cc2)cc1)C

InChI:

InChI=1/C26H26N2OS/c1-18(2)14-15-29-23-11-5-20(6-12-23)17-27-22-9-7-21(8-10-22)26-28-24-13-4-19(3)16-25(24)30-26/h4-13,16-18H,14-15H2,1-3H3/b27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5962 kcal/mol

Physical Properties
Molecular Weight: 414.573 g/mol	logS: -8.76411	SlogP: 7.44722	Reactive groups: 0

Topological Properties
Globularity: 0.00835311	Sterimol/B1: 2.82141	Sterimol/B2: 3.26571	Sterimol/B3: 4.45891
Sterimol/B4: 4.65326	Sterimol/L: 26.538

Surface and Volume Properties
Accessible surface: 776.12	Positive charged surface: 472.741	Negative charged surface: 303.378	Volume: 423.25
Hydrophobic surface: 691.194	Hydrophilic surface: 84.926

Pharmacophoric Properties
Hydrogen bond donors: 0	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.