MMsINC Database Search


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MMsINC code: MMs01254605

Type: Ionized
Formula: C₁₆H₁₅N₄O₄S₂-

SMILES:

s1c2ncnc(OCC(=O)Nc3ccc(S(=O)([O-])=[NH])cc3)c2c(C)c1C

InChI:

InChI=1/C16H16N4O4S2/c1-9-10(2)25-16-14(9)15(18-8-19-16)24-7-13(21)20-11-3-5-12(6-4-11)26(17,22)23/h3-6,8H,7H2,1-2H3,(H3,17,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8186 kcal/mol

Physical Properties
Molecular Weight: 391.452 g/mol	logS: -5.6356	SlogP: 2.29724	Reactive groups: 0

Topological Properties
Globularity: 0.0115925	Sterimol/B1: 2.42663	Sterimol/B2: 2.80031	Sterimol/B3: 3.41023
Sterimol/B4: 7.79281	Sterimol/L: 19.4611

Surface and Volume Properties
Accessible surface: 617.916	Positive charged surface: 320.735	Negative charged surface: 292.178	Volume: 328.75
Hydrophobic surface: 396.051	Hydrophilic surface: 221.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs01254604
ENAMINE-ZINC02619812