MMsINC Database Search


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

MMsINC code: MMs00511109

Type: Neutral
Formula: C₁₉H₁₇N₅O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(\N=C\c2ccc([N+](=O)[O-])cc2)
cc1

InChI:

InChI=1/C19H17N5O4S/c1-13-11-14(2)22-19(21-13)23-29(27,28)18-9-5-16(6-10-18)20-12-15-3-7-17(8-4-15)24(25)26/h3-12H,1-2H3,(H,21,22,23)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2541 kcal/mol

Physical Properties
Molecular Weight: 411.442 g/mol	logS: -5.89307	SlogP: 3.55304	Reactive groups: 0

Topological Properties
Globularity: 0.0679148	Sterimol/B1: 2.3801	Sterimol/B2: 2.63973	Sterimol/B3: 5.29125
Sterimol/B4: 8.18889	Sterimol/L: 20.0224

Surface and Volume Properties
Accessible surface: 655.825	Positive charged surface: 328.77	Negative charged surface: 327.055	Volume: 358.5
Hydrophobic surface: 450.093	Hydrophilic surface: 205.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.