MMsINC Database Search


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MMsINC code: MMs00958972

Type: Ionized
Formula: C₁₈H₁₃N₂O₇S-

SMILES:

S(=O)(=O)(NCc1cc2OCOc2cc1)c1cc2c(NC=C(C(=O)[O-])C2=O)cc1

InChI:

InChI=1/C18H14N2O7S/c21-17-12-6-11(2-3-14(12)19-8-13(17)18(22)23)28(24,25)20-7-10-1-4-15-16(5-10)27-9-26-15/h1-6,8,20H,7,9H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.781 kcal/mol

Physical Properties
Molecular Weight: 401.375 g/mol	logS: -3.73452	SlogP: 0.4022	Reactive groups: 1

Topological Properties
Globularity: 0.0850991	Sterimol/B1: 2.77914	Sterimol/B2: 4.72608	Sterimol/B3: 5.98049
Sterimol/B4: 6.15444	Sterimol/L: 17.8644

Surface and Volume Properties
Accessible surface: 610	Positive charged surface: 302.669	Negative charged surface: 307.331	Volume: 325.75
Hydrophobic surface: 316.524	Hydrophilic surface: 293.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00958971
CHEMDIV-ZINC04872616