MMsINC Database Search


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MMsINC code: MMs02064838

Type: Neutral
Formula: C₂₀H₂₆N₄O₄S

SMILES:

S(=O)(=O)(NCC(N1CCN(CC1)C)c1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H26N4O4S/c1-16-3-5-17(6-4-16)20(23-13-11-22(2)12-14-23)15-21-29(27,28)19-9-7-18(8-10-19)24(25)26/h3-10,20-21H,11-15H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.898 kcal/mol

Physical Properties
Molecular Weight: 418.518 g/mol	logS: -4.19953	SlogP: 2.26572	Reactive groups: 0

Topological Properties
Globularity: 0.188891	Sterimol/B1: 2.24012	Sterimol/B2: 3.67228	Sterimol/B3: 6.22715
Sterimol/B4: 10.5328	Sterimol/L: 16.5415

Surface and Volume Properties
Accessible surface: 678.763	Positive charged surface: 410.495	Negative charged surface: 268.268	Volume: 382.375
Hydrophobic surface: 522.366	Hydrophilic surface: 156.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02064839
IFLAB-ZINC04850863