MMsINC Database Search


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MMsINC code: MMs01323575

Type: Neutral
Formula: C₂₃H₂₆N₄O₅S

SMILES:

S(=O)(=O)(N(C)C=1C(=O)N(N(C)C=1C)c1ccccc1)c1cc(ccc1)C(=O)N1C
COCC1

InChI:

InChI=1/C23H26N4O5S/c1-17-21(23(29)27(24(17)2)19-9-5-4-6-10-19)25(3)33(30,31)20-11-7-8-18(16-20)22(28)26-12-14-32-15-13-26/h4-11,16H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.226 kcal/mol

Physical Properties
Molecular Weight: 470.55 g/mol	logS: -4.08649	SlogP: 1.9046	Reactive groups: 0

Topological Properties
Globularity: 0.221975	Sterimol/B1: 2.93482	Sterimol/B2: 4.09409	Sterimol/B3: 6.39709
Sterimol/B4: 9.45782	Sterimol/L: 13.6622

Surface and Volume Properties
Accessible surface: 701.241	Positive charged surface: 463.125	Negative charged surface: 238.116	Volume: 423.5
Hydrophobic surface: 592.323	Hydrophilic surface: 108.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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.