MMsINC Database Search


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MMsINC code: MMs02171554

Type: Neutral
Formula: C₁₇H₁₂N₄O₄S₂

SMILES:

s1ccc(C)c1\C=C\c1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ncc1

InChI:

InChI=1/C17H12N4O4S2/c1-11-7-9-26-15(11)4-2-12-6-8-18-17(19-12)27-16-5-3-13(20(22)23)10-14(16)21(24)25/h2-10H,1H3/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4428 kcal/mol

Physical Properties
Molecular Weight: 400.439 g/mol	logS: -7.68254	SlogP: 4.98452	Reactive groups: 0

Topological Properties
Globularity: 0.0501457	Sterimol/B1: 2.10325	Sterimol/B2: 3.81249	Sterimol/B3: 5.08802
Sterimol/B4: 7.08576	Sterimol/L: 19.5431

Surface and Volume Properties
Accessible surface: 620.587	Positive charged surface: 247.897	Negative charged surface: 372.69	Volume: 333.75
Hydrophobic surface: 424.538	Hydrophilic surface: 196.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.