MMsINC Database Search


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MMsINC code: MMs00212340

Type: Neutral
Formula: C₁₉H₂₀N₄O₆S

SMILES:

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

InChI:

InChI=1/C19H20N4O6S/c1-14(24)20-16-4-8-18(9-5-16)30(28,29)22-12-10-21(11-13-22)19(25)15-2-6-17(7-3-15)23(26)27/h2-9H,10-13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.048 kcal/mol

Physical Properties
Molecular Weight: 432.457 g/mol	logS: -4.28144	SlogP: 1.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0717888	Sterimol/B1: 3.53894	Sterimol/B2: 3.68718	Sterimol/B3: 5.03792
Sterimol/B4: 7.55289	Sterimol/L: 19.0095

Surface and Volume Properties
Accessible surface: 666.138	Positive charged surface: 357.099	Negative charged surface: 309.039	Volume: 368.875
Hydrophobic surface: 446.78	Hydrophilic surface: 219.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.