MMsINC Database Search


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MMsINC code: MMs02337579

Type: Ionized
Formula: C₁₄H₉N₂O₅S-

SMILES:

S1CCN2C1(C(=O)[O-])C(N1C(=O)c3c(cccc3)C1=O)C2=O

InChI:

InChI=1/C14H10N2O5S/c17-10-7-3-1-2-4-8(7)11(18)16(10)9-12(19)15-5-6-22-14(9,15)13(20)21/h1-4,9H,5-6H2,(H,20,21)/p-1/t9-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4592 kcal/mol

Physical Properties
Molecular Weight: 317.301 g/mol	logS: -3.60312	SlogP: -1.3136	Reactive groups: 0

Topological Properties
Globularity: 0.09107	Sterimol/B1: 3.72522	Sterimol/B2: 3.97166	Sterimol/B3: 4.46136
Sterimol/B4: 4.61686	Sterimol/L: 14.4285

Surface and Volume Properties
Accessible surface: 478.148	Positive charged surface: 216.555	Negative charged surface: 249.463	Volume: 256.375
Hydrophobic surface: 271.092	Hydrophilic surface: 207.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02337578
NCID-ZINC01710413