MMsINC Database Search


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MMsINC code: MMs00783949

Type: Neutral
Formula: C₁₇H₁₂N₄O₄S

SMILES:

s1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2)c1NC(=O)c1cccnc1

InChI:

InChI=1/C17H12N4O4S/c22-15(11-3-2-7-18-10-11)20-17-14(6-8-26-17)16(23)19-12-4-1-5-13(9-12)21(24)25/h1-10H,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.252 kcal/mol

Physical Properties
Molecular Weight: 368.373 g/mol	logS: -4.82196	SlogP: 3.5559	Reactive groups: 0

Topological Properties
Globularity: 0.0190061	Sterimol/B1: 2.097	Sterimol/B2: 4.12124	Sterimol/B3: 5.50725
Sterimol/B4: 7.63691	Sterimol/L: 16.3173

Surface and Volume Properties
Accessible surface: 589.986	Positive charged surface: 286.837	Negative charged surface: 303.149	Volume: 310
Hydrophobic surface: 429.315	Hydrophilic surface: 160.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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.