MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01682585

Type: Ionized
Formula: C₁₆H₁₅N₄O₄S₂-

SMILES:

s1c2ncnc(OCC(=O)Nc3cc(S(=O)([O-])=[NH])ccc3)c2c(C)c1C

InChI:

InChI=1/C16H16N4O4S2/c1-9-10(2)25-16-14(9)15(18-8-19-16)24-7-13(21)20-11-4-3-5-12(6-11)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)=44.4309 kcal/mol

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

Topological Properties
Globularity: 0.0116198	Sterimol/B1: 2.87507	Sterimol/B2: 3.11498	Sterimol/B3: 3.28846
Sterimol/B4: 7.75816	Sterimol/L: 19.3954

Surface and Volume Properties
Accessible surface: 624.579	Positive charged surface: 319.625	Negative charged surface: 300.238	Volume: 327.625
Hydrophobic surface: 402.889	Hydrophilic surface: 221.69

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:

MMs01682584
ENAMINE-ZINC06598674