MMsINC Database Search


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MMsINC code: MMs00504576

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

s1cc(nc1-c1cc(ncc1)CCC)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N3O2S/c1-2-3-14-10-13(8-9-18-14)17-19-16(11-23-17)12-4-6-15(7-5-12)20(21)22/h4-11H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2951 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.89782	SlogP: 4.73277	Reactive groups: 0

Topological Properties
Globularity: 0.010775	Sterimol/B1: 2.53736	Sterimol/B2: 3.48406	Sterimol/B3: 4.04563
Sterimol/B4: 5.37918	Sterimol/L: 19.7353

Surface and Volume Properties
Accessible surface: 576.49	Positive charged surface: 300.56	Negative charged surface: 275.929	Volume: 300
Hydrophobic surface: 451.416	Hydrophilic surface: 125.074

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.