MMsINC Database Search


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MMsINC code: MMs03498746

Type: Ionized
Formula: C₁₉H₁₈N₃O₄S-

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c(nc(cc2C(=O)[O-])-c2cccnc2)cc1

InChI:

InChI=1/C19H19N3O4S/c1-3-22(4-2)27(25,26)14-7-8-17-15(10-14)16(19(23)24)11-18(21-17)13-6-5-9-20-12-13/h5-12H,3-4H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8401 kcal/mol

Physical Properties
Molecular Weight: 384.436 g/mol	logS: -3.90829	SlogP: 1.6908	Reactive groups: 0

Topological Properties
Globularity: 0.0697459	Sterimol/B1: 2.31287	Sterimol/B2: 4.40623	Sterimol/B3: 5.66238
Sterimol/B4: 5.83038	Sterimol/L: 17.8066

Surface and Volume Properties
Accessible surface: 603.229	Positive charged surface: 335.876	Negative charged surface: 259.542	Volume: 348.125
Hydrophobic surface: 393.85	Hydrophilic surface: 209.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03498745
PUBCHEM-ZINC06023959