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MMsINC code: MMs01877162

Type: Neutral
Formula: C₁₅H₁₁NO₆S₂

SMILES:

S1C=2NC(SC=2C2C(C1C(O)=O)C(Oc1c2cccc1OC)=O)=O

InChI:

InChI=1/C15H11NO6S2/c1-21-6-4-2-3-5-7-8(14(19)22-9(5)6)11(13(17)18)23-12-10(7)24-15(20)16-12/h2-4,7-8,11H,1H3,(H,16,20)(H,17,18)/t7-,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5816 kcal/mol

Physical Properties
Molecular Weight: 365.386 g/mol	logS: -4.61105	SlogP: 2.1395	Reactive groups: 0

Topological Properties
Globularity: 0.148264	Sterimol/B1: 2.42816	Sterimol/B2: 3.68731	Sterimol/B3: 4.81
Sterimol/B4: 7.95509	Sterimol/L: 13.0682

Surface and Volume Properties
Accessible surface: 512.211	Positive charged surface: 287.244	Negative charged surface: 224.966	Volume: 283.375
Hydrophobic surface: 230.465	Hydrophilic surface: 281.746

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01877163
IBS-ZINC04042644