MMsINC Database Search


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MMsINC code: MMs03164703

Type: Neutral
Formula: C₁₉H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(NC(C)C)c([N+](=O)[O-])cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.946 kcal/mol

Physical Properties
Molecular Weight: 404.491 g/mol	logS: -4.41014	SlogP: 2.926	Reactive groups: 0

Topological Properties
Globularity: 0.0516347	Sterimol/B1: 1.98704	Sterimol/B2: 2.99974	Sterimol/B3: 5.90174
Sterimol/B4: 7.62642	Sterimol/L: 17.7289

Surface and Volume Properties
Accessible surface: 654.613	Positive charged surface: 373.152	Negative charged surface: 281.462	Volume: 365.375
Hydrophobic surface: 469.488	Hydrophilic surface: 185.125

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.