MMsINC Database Search


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MMsINC code: MMs02555873

Type: Neutral
Formula: C₂₆H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(C(=O)c1ccncc1)c1ccc(OC(=O)c2ccncc2)cc1)c1ccc(cc1
C)C

InChI:

InChI=1/C26H21N3O5S/c1-18-3-8-24(19(2)17-18)35(32,33)29(25(30)20-9-13-27-14-10-20)22-4-6-23(7-5-22)34-26(31)21-11-15-28-16-12-21/h3-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.312 kcal/mol

Physical Properties
Molecular Weight: 487.536 g/mol	logS: -5.528	SlogP: 4.34834	Reactive groups: 0

Topological Properties
Globularity: 0.0671396	Sterimol/B1: 2.2485	Sterimol/B2: 3.06574	Sterimol/B3: 4.73655
Sterimol/B4: 10.5245	Sterimol/L: 19.1161

Surface and Volume Properties
Accessible surface: 713.804	Positive charged surface: 446.516	Negative charged surface: 267.288	Volume: 431.625
Hydrophobic surface: 600.866	Hydrophilic surface: 112.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.