MMsINC Database Search


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MMsINC code: MMs00372042

Type: Ionized
Formula: C₁₆H₁₅N₂O₇S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC2OC(=O)c3c2ccc(OC)c3OC)c(O)cc1

InChI:

InChI=1/C16H15N2O7S/c1-23-12-6-4-9-13(14(12)24-2)16(20)25-15(9)18-10-7-8(26(17,21)22)3-5-11(10)19/h3-7,15,18H,1-2H3,(H2-,17,19,21,22)/q-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.194 kcal/mol

Physical Properties
Molecular Weight: 379.369 g/mol	logS: -3.35035	SlogP: 1.7576	Reactive groups: 0

Topological Properties
Globularity: 0.087419	Sterimol/B1: 2.38894	Sterimol/B2: 3.9142	Sterimol/B3: 4.75799
Sterimol/B4: 6.63784	Sterimol/L: 16.8284

Surface and Volume Properties
Accessible surface: 592.601	Positive charged surface: 345.99	Negative charged surface: 246.611	Volume: 311.875
Hydrophobic surface: 362.484	Hydrophilic surface: 230.117

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00372041
ASINEX-ZINC04811950