MMsINC Database Search


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MMsINC code: MMs03638019

Type: Neutral
Formula: C₁₉H₂₄N₄O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(N(C)C)
cc1

InChI:

InChI=1/C19H24N4O5S/c1-5-22(6-2)29(27,28)16-11-12-18(21(3)4)17(13-16)20-19(24)14-7-9-15(10-8-14)23(25)26/h7-13H,5-6H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.697 kcal/mol

Physical Properties
Molecular Weight: 420.49 g/mol	logS: -4.64049	SlogP: 2.9436	Reactive groups: 0

Topological Properties
Globularity: 0.0830417	Sterimol/B1: 2.16834	Sterimol/B2: 2.71399	Sterimol/B3: 5.79112
Sterimol/B4: 8.35435	Sterimol/L: 18.7997

Surface and Volume Properties
Accessible surface: 670.668	Positive charged surface: 398.688	Negative charged surface: 271.98	Volume: 378.625
Hydrophobic surface: 467.776	Hydrophilic surface: 202.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.