MMsINC Database Search


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MMsINC code: MMs03216786

Type: Ionized
Formula: C₂₁H₁₅N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(Nc2ccccc2C)c2c(c1N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H16N2O5S/c1-11-6-2-5-9-14(11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)12-7-3-4-8-13(12)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.412 kcal/mol

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -5.50826	SlogP: 3.00032	Reactive groups: 0

Topological Properties
Globularity: 0.042195	Sterimol/B1: 2.37181	Sterimol/B2: 2.99032	Sterimol/B3: 4.47284
Sterimol/B4: 9.92702	Sterimol/L: 16.1751

Surface and Volume Properties
Accessible surface: 597.557	Positive charged surface: 291.783	Negative charged surface: 305.775	Volume: 347.125
Hydrophobic surface: 413.249	Hydrophilic surface: 184.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs03216785
PUBCHEM-ZINC05161338