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MMsINC code: MMs01877163

Type: Ionized
Formula: C₁₅H₁₀NO₆S₂-

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)/p-1/t7-,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9765 kcal/mol

Physical Properties
Molecular Weight: 364.378 g/mol	logS: -4.8715	SlogP: 0.8048	Reactive groups: 0

Topological Properties
Globularity: 0.180486	Sterimol/B1: 2.34133	Sterimol/B2: 4.7958	Sterimol/B3: 5.34847
Sterimol/B4: 6.92485	Sterimol/L: 13.2036

Surface and Volume Properties
Accessible surface: 509.613	Positive charged surface: 262.935	Negative charged surface: 246.678	Volume: 283.5
Hydrophobic surface: 227.731	Hydrophilic surface: 281.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01877162
IBS-ZINC04042644