MMsINC Database Search


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MMsINC code: MMs01101648

Type: Neutral
Formula: C₁₉H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(NC(C)c2ccccc2)c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C19H24N4O4S/c1-15(16-6-4-3-5-7-16)20-18-14-17(8-9-19(18)23(24)25)21-10-12-22(13-11-21)28(2,26)27/h3-9,14-15,20H,10-13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.617 kcal/mol

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

Topological Properties
Globularity: 0.0529298	Sterimol/B1: 2.10875	Sterimol/B2: 4.08827	Sterimol/B3: 5.29378
Sterimol/B4: 7.49344	Sterimol/L: 18.4467

Surface and Volume Properties
Accessible surface: 648.603	Positive charged surface: 362.402	Negative charged surface: 286.202	Volume: 366.5
Hydrophobic surface: 482.485	Hydrophilic surface: 166.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.