MMsINC Database Search


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MMsINC code: MMs01346732

Type: Ionized
Formula: C₁₈H₁₅N₄O₆S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)CN2C=Nc3c(cccc3)C2=O)cc
1

InChI:

InChI=1/C18H16N4O6S/c19-29(26,27)13-7-5-12(6-8-13)21-16(23)10-28-17(24)9-22-11-20-15-4-2-1-3-14(15)18(22)25/h1-8,11H,9-10H2,(H3,19,21,23,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6573 kcal/mol

Physical Properties
Molecular Weight: 415.406 g/mol	logS: -4.63734	SlogP: 0.9557	Reactive groups: 1

Topological Properties
Globularity: 0.0328101	Sterimol/B1: 2.47001	Sterimol/B2: 3.09469	Sterimol/B3: 4.16051
Sterimol/B4: 6.63929	Sterimol/L: 21.9469

Surface and Volume Properties
Accessible surface: 666.183	Positive charged surface: 342.115	Negative charged surface: 324.068	Volume: 348.5
Hydrophobic surface: 400.404	Hydrophilic surface: 265.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01346731
ENAMINE-ZINC03278640