MMsINC Database Search


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MMsINC code: MMs01778947

Type: Ionized
Formula: C₁₇H₁₁N₂O₄S₃-

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CC(=O)Nc2ccccc2C(=O)[O-])C1=S

InChI:

InChI=1/C17H12N2O4S3/c20-14(18-12-6-2-1-5-11(12)16(22)23)9-19-15(21)13(26-17(19)24)8-10-4-3-7-25-10/h1-8H,9H2,(H,18,20)(H,22,23)/p-1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0462 kcal/mol

Physical Properties
Molecular Weight: 403.483 g/mol	logS: -6.2709	SlogP: 1.9515	Reactive groups: 0

Topological Properties
Globularity: 0.0368896	Sterimol/B1: 3.10314	Sterimol/B2: 3.85946	Sterimol/B3: 5.04759
Sterimol/B4: 6.1017	Sterimol/L: 18.485

Surface and Volume Properties
Accessible surface: 615.032	Positive charged surface: 229.629	Negative charged surface: 385.403	Volume: 334.125
Hydrophobic surface: 373.508	Hydrophilic surface: 241.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01778946
IBS-ZINC01854503