MMsINC Database Search


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MMsINC code: MMs01891176

Type: Ionized
Formula: C₁₈H₁₂NO₇S-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2C(=O)[O-])\C(=O)N(CC(OC)=O)C1=O

InChI:

InChI=1/C18H13NO7S/c1-25-15(20)9-19-16(21)14(27-18(19)24)8-10-6-7-13(26-10)11-4-2-3-5-12(11)17(22)23/h2-8H,9H2,1H3,(H,22,23)/p-1/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7623 kcal/mol

Physical Properties
Molecular Weight: 386.36 g/mol	logS: -5.76944	SlogP: 1.5194	Reactive groups: 1

Topological Properties
Globularity: 0.061	Sterimol/B1: 2.78837	Sterimol/B2: 3.71896	Sterimol/B3: 5.57371
Sterimol/B4: 6.11243	Sterimol/L: 18.317

Surface and Volume Properties
Accessible surface: 615.672	Positive charged surface: 317.163	Negative charged surface: 298.509	Volume: 325.875
Hydrophobic surface: 391.959	Hydrophilic surface: 223.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01891175
IBS-ZINC04739746