MMsINC Database Search


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MMsINC code: MMs00593306

Type: Neutral
Formula: C₁₅H₉N₃O₂S

SMILES:

S1c2c(-n3cc(nc13)-c1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C15H9N3O2S/c19-18(20)11-7-5-10(6-8-11)12-9-17-13-3-1-2-4-14(13)21-15(17)16-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8805 kcal/mol

Physical Properties
Molecular Weight: 295.322 g/mol	logS: -6.09817	SlogP: 3.9121	Reactive groups: 0

Topological Properties
Globularity: 2.23922e-07	Sterimol/B1: 2.18223	Sterimol/B2: 2.18777	Sterimol/B3: 2.48104
Sterimol/B4: 6.17007	Sterimol/L: 17.1248

Surface and Volume Properties
Accessible surface: 496.261	Positive charged surface: 194.436	Negative charged surface: 301.825	Volume: 256.375
Hydrophobic surface: 371.234	Hydrophilic surface: 125.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.