MMsINC Database Search


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MMsINC code: MMs01860688

Type: Neutral
Formula: C₂₆H₂₄N₄O₃S

SMILES:

S(=O)(=O)(c1cc(ccc1C)C)c1c2nc3c(nc2n(Cc2ccccc2OC)c1N)cccc3

InChI:

InChI=1/C26H24N4O3S/c1-16-12-13-17(2)22(14-16)34(31,32)24-23-26(29-20-10-6-5-9-19(20)28-23)30(25(24)27)15-18-8-4-7-11-21(18)33-3/h4-14H,15,27H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.163 kcal/mol

Physical Properties
Molecular Weight: 472.569 g/mol	logS: -6.99577	SlogP: 4.93964	Reactive groups: 0

Topological Properties
Globularity: 0.196009	Sterimol/B1: 4.24546	Sterimol/B2: 4.95698	Sterimol/B3: 6.28932
Sterimol/B4: 6.68226	Sterimol/L: 16.3106

Surface and Volume Properties
Accessible surface: 705.796	Positive charged surface: 420.493	Negative charged surface: 285.302	Volume: 437.375
Hydrophobic surface: 597.698	Hydrophilic surface: 108.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.