MMsINC Database Search


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MMsINC code: MMs02612046

Type: Neutral
Formula: C₂₄H₂₆N₄O₄S

SMILES:

S(=O)(=O)(N1Cc2c(nc(nc2N2CCOCC2)-c2ccccc2)CC1)c1cc(OC)ccc1

InChI:

InChI=1/C24H26N4O4S/c1-31-19-8-5-9-20(16-19)33(29,30)28-11-10-22-21(17-28)24(27-12-14-32-15-13-27)26-23(25-22)18-6-3-2-4-7-18/h2-9,16H,10-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.556 kcal/mol

Physical Properties
Molecular Weight: 466.562 g/mol	logS: -5.57218	SlogP: 3.00217	Reactive groups: 0

Topological Properties
Globularity: 0.0536363	Sterimol/B1: 2.48613	Sterimol/B2: 4.32893	Sterimol/B3: 5.6514
Sterimol/B4: 7.91801	Sterimol/L: 20.267

Surface and Volume Properties
Accessible surface: 731.468	Positive charged surface: 497.793	Negative charged surface: 228.572	Volume: 425
Hydrophobic surface: 629.135	Hydrophilic surface: 102.333

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: 0

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Ions/Tautomers related molecules: no related molecules available.