MMsINC Database Search


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MMsINC code: MMs01773380

Type: Neutral
Formula: C₁₈H₁₅N₅O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)cc
1

InChI:

InChI=1/C18H15N5O5S/c1-12-3-4-13(11-16(12)23(25)26)17(24)21-14-5-7-15(8-6-14)29(27,28)22-18-19-9-2-10-20-18/h2-11H,1H3,(H,21,24)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0175 kcal/mol

Physical Properties
Molecular Weight: 413.414 g/mol	logS: -5.47201	SlogP: 2.74632	Reactive groups: 0

Topological Properties
Globularity: 0.0294267	Sterimol/B1: 3.09244	Sterimol/B2: 3.65957	Sterimol/B3: 3.87893
Sterimol/B4: 6.8035	Sterimol/L: 18.705

Surface and Volume Properties
Accessible surface: 632.861	Positive charged surface: 326.995	Negative charged surface: 305.866	Volume: 343.125
Hydrophobic surface: 407.632	Hydrophilic surface: 225.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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.