MMsINC Database Search


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MMsINC code: MMs00785997

Type: Neutral
Formula: C₂₀H₂₂N₄O₄S

SMILES:

S=C(Nc1cc(ccc1C(OC)=O)C(OC)=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H22N4O4S/c1-27-18(25)14-6-7-15(19(26)28-2)16(13-14)22-20(29)24-11-9-23(10-12-24)17-5-3-4-8-21-17/h3-8,13H,9-12H2,1-2H3,(H,22,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.018 kcal/mol

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -4.46295	SlogP: 2.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0425817	Sterimol/B1: 2.03047	Sterimol/B2: 2.68286	Sterimol/B3: 4.76452
Sterimol/B4: 11.53	Sterimol/L: 19.0136

Surface and Volume Properties
Accessible surface: 683.33	Positive charged surface: 506.959	Negative charged surface: 176.371	Volume: 376.875
Hydrophobic surface: 547.533	Hydrophilic surface: 135.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.