MMsINC Database Search


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MMsINC code: MMs02918564

Type: Neutral
Formula: C₁₇H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1nn(cc1)Cc1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N4O4S/c1-13-2-4-14(5-3-13)12-20-11-10-17(18-20)19-26(24,25)16-8-6-15(7-9-16)21(22)23/h2-11H,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1892 kcal/mol

Physical Properties
Molecular Weight: 372.405 g/mol	logS: -4.72008	SlogP: 3.21522	Reactive groups: 0

Topological Properties
Globularity: 0.173294	Sterimol/B1: 3.329	Sterimol/B2: 4.11154	Sterimol/B3: 4.96004
Sterimol/B4: 6.54465	Sterimol/L: 12.4706

Surface and Volume Properties
Accessible surface: 538.182	Positive charged surface: 261.667	Negative charged surface: 276.515	Volume: 322.375
Hydrophobic surface: 351.782	Hydrophilic surface: 186.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.