MMsINC Database Search


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

ENAMINE-ZINC05263945

MMsINC code: MMs01604987

Type: Ionized
Formula: C₁₉H₁₉N₄O₃S₂-

SMILES:

S(C(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C19H20N4O3S2/c1-13(18(24)22-15-8-10-16(11-9-15)28(20,25)26)27-19-21-12-17(23(19)2)14-6-4-3-5-7-14/h3-13H,1-2H3,(H3,20,22,24,25,26)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3559 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.518 g/mol	logS: -6.47607	SlogP: 3.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0407208	Sterimol/B1: 2.08187	Sterimol/B2: 3.90672	Sterimol/B3: 4.23797
Sterimol/B4: 8.51095	Sterimol/L: 21.0689

Surface and Volume Properties
Accessible surface: 682.075	Positive charged surface: 374.346	Negative charged surface: 307.729	Volume: 369.75
Hydrophobic surface: 489.5	Hydrophilic surface: 192.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01604984
ENAMINE-ZINC05263945