MMsINC Database Search


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MMsINC code: MMs01249870

Type: Ionized
Formula: C₁₇H₁₂N₃O₆S-

SMILES:

S1C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C17H13N3O6S/c21-15-14(18-12-3-1-2-11(8-12)16(22)23)27-17(24)19(15)9-10-4-6-13(7-5-10)20(25)26/h1-8,14,18H,9H2,(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5487 kcal/mol

Physical Properties
Molecular Weight: 386.364 g/mol	logS: -5.50062	SlogP: 1.8583	Reactive groups: 0

Topological Properties
Globularity: 0.0852913	Sterimol/B1: 3.898	Sterimol/B2: 4.02258	Sterimol/B3: 4.10995
Sterimol/B4: 6.35647	Sterimol/L: 15.1277

Surface and Volume Properties
Accessible surface: 587.016	Positive charged surface: 234.571	Negative charged surface: 352.445	Volume: 320.25
Hydrophobic surface: 292.828	Hydrophilic surface: 294.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01249869
ENAMINE-ZINC02321109