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MMsINC code: MMs00547129

Type: Ionized
Formula: C₁₅H₁₀NO₅S₂-

SMILES:

S1C=2NC(SC=2C2C(C1C(=O)[O-])C(Oc1c2cc(cc1)C)=O)=O

InChI:

InChI=1/C15H11NO5S2/c1-5-2-3-7-6(4-5)8-9(14(19)21-7)11(13(17)18)22-12-10(8)23-15(20)16-12/h2-4,8-9,11H,1H3,(H,16,20)(H,17,18)/p-1/t8-,9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0701 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -5.29504	SlogP: 1.10462	Reactive groups: 0

Topological Properties
Globularity: 0.0739978	Sterimol/B1: 3.40678	Sterimol/B2: 3.8405	Sterimol/B3: 4.86077
Sterimol/B4: 6.96657	Sterimol/L: 13.3041

Surface and Volume Properties
Accessible surface: 495.241	Positive charged surface: 216.008	Negative charged surface: 279.233	Volume: 277.375
Hydrophobic surface: 211.244	Hydrophilic surface: 283.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00547128
CHEMBLOCK-ZINC04291884