MMsINC Database Search


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MMsINC code: MMs03095828

Type: Neutral
Formula: C₁₈H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(N(C)C)cc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C18H22N4O4S/c1-19(2)15-8-9-17(18(14-15)22(23)24)20-10-12-21(13-11-20)27(25,26)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.102 kcal/mol

Physical Properties
Molecular Weight: 390.464 g/mol	logS: -3.88667	SlogP: 2.1717	Reactive groups: 0

Topological Properties
Globularity: 0.0843668	Sterimol/B1: 3.09582	Sterimol/B2: 3.58813	Sterimol/B3: 3.6912
Sterimol/B4: 8.07181	Sterimol/L: 15.2866

Surface and Volume Properties
Accessible surface: 600.155	Positive charged surface: 383.441	Negative charged surface: 216.714	Volume: 352.375
Hydrophobic surface: 468.287	Hydrophilic surface: 131.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.