MMsINC Database Search


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MMsINC code: MMs03035396

Type: Neutral
Formula: C₁₉H₁₇N₅O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(cc1)\C=N\c1cc([N+](=O)[O-])c
cc1

InChI:

InChI=1/C19H17N5O4S/c1-13-10-14(2)22-19(21-13)23-29(27,28)18-8-6-15(7-9-18)12-20-16-4-3-5-17(11-16)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)=35.3913 kcal/mol

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

Topological Properties
Globularity: 0.0815231	Sterimol/B1: 2.43534	Sterimol/B2: 3.12107	Sterimol/B3: 5.70328
Sterimol/B4: 8.17868	Sterimol/L: 19.2386

Surface and Volume Properties
Accessible surface: 658.308	Positive charged surface: 329.361	Negative charged surface: 328.947	Volume: 358.625
Hydrophobic surface: 450.892	Hydrophilic surface: 207.416

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

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Ions/Tautomers related molecules: no related molecules available.