MMsINC Database Search


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MMsINC code: MMs02588978

Type: Neutral
Formula: C₁₄H₉NO₆S

SMILES:

S(O)(=O)(=O)c1cc(O)c2c(c1N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H9NO6S/c15-12-9(22(19,20)21)5-8(16)10-11(12)14(18)7-4-2-1-3-6(7)13(10)17/h1-5,16H,15H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3895 kcal/mol

Physical Properties
Molecular Weight: 319.293 g/mol	logS: -3.294	SlogP: 0.4308	Reactive groups: 0

Topological Properties
Globularity: 0.0131309	Sterimol/B1: 2.42669	Sterimol/B2: 3.31012	Sterimol/B3: 4.4963
Sterimol/B4: 4.75038	Sterimol/L: 14.7678

Surface and Volume Properties
Accessible surface: 470.657	Positive charged surface: 241.465	Negative charged surface: 229.193	Volume: 245.625
Hydrophobic surface: 220.344	Hydrophilic surface: 250.313

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02588979
OTAVA-ZINC05162650