MMsINC Database Search


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MMsINC code: MMs03469408

Type: Ionized
Formula: C₁₃H₁₁N₃O₅S-2

SMILES:

S1C=C(N=CC(C(=O)[O-])C1c1nc2n(c1)CCOC2)C(=O)[O-]

InChI:

InChI=1/C13H13N3O5S/c17-12(18)7-3-14-9(13(19)20)6-22-11(7)8-4-16-1-2-21-5-10(16)15-8/h3-4,6-7,11H,1-2,5H2,(H,17,18)(H,19,20)/p-2/t7-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1773 kcal/mol

Physical Properties
Molecular Weight: 321.313 g/mol	logS: -1.98167	SlogP: -1.1423	Reactive groups: 0

Topological Properties
Globularity: 0.0982002	Sterimol/B1: 2.56413	Sterimol/B2: 3.98609	Sterimol/B3: 4.67467
Sterimol/B4: 5.48181	Sterimol/L: 15.319

Surface and Volume Properties
Accessible surface: 499.122	Positive charged surface: 276.377	Negative charged surface: 222.746	Volume: 263.5
Hydrophobic surface: 231.32	Hydrophilic surface: 267.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs03469407
PUBCHEM-ZINC05973852