MMsINC Database Search


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MMsINC code: MMs03161004

Type: Neutral
Formula: C₁₉H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(NCC)c([N+](=O)[O-])cc1)Cc1ccccc1

InChI:

InChI=1/C19H24N4O4S/c1-2-20-18-14-17(8-9-19(18)23(24)25)21-10-12-22(13-11-21)28(26,27)15-16-6-4-3-5-7-16/h3-9,14,20H,2,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.023 kcal/mol

Physical Properties
Molecular Weight: 404.491 g/mol	logS: -4.02697	SlogP: 2.945	Reactive groups: 0

Topological Properties
Globularity: 0.0262547	Sterimol/B1: 2.49724	Sterimol/B2: 3.33783	Sterimol/B3: 3.65084
Sterimol/B4: 8.00891	Sterimol/L: 19.9093

Surface and Volume Properties
Accessible surface: 660.239	Positive charged surface: 402.082	Negative charged surface: 258.157	Volume: 367.25
Hydrophobic surface: 491.447	Hydrophilic surface: 168.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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.