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MMsINC code: MMs03698972

Type: Neutral
Formula: C₁₇H₁₃N₄O₂S₂+

SMILES:

s1cc(nc1-c1[n+]2ccsc2[nH]c1C)-c1cc2NC(=O)COc2cc1

InChI:

InChI=1/C17H12N4O2S2/c1-9-15(21-4-5-24-17(21)18-9)16-20-12(8-25-16)10-2-3-13-11(6-10)19-14(22)7-23-13/h2-6,8H,7H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -6.02354	SlogP: 3.24472	Reactive groups: 0

Topological Properties
Globularity: 0.00648814	Sterimol/B1: 2.38225	Sterimol/B2: 2.52299	Sterimol/B3: 3.02262
Sterimol/B4: 7.01232	Sterimol/L: 18.2919

Surface and Volume Properties
Accessible surface: 572.903	Positive charged surface: 321.954	Negative charged surface: 250.948	Volume: 313.125
Hydrophobic surface: 427.937	Hydrophilic surface: 144.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.