MMsINC Database Search


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MMsINC code: MMs02708619

Type: Neutral
Formula: C₁₈H₁₂N₄O₂S

SMILES:

S1C=Cn2cc(nc12)-c1ccc(\N=C\c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C18H12N4O2S/c23-22(24)16-3-1-2-13(10-16)11-19-15-6-4-14(5-7-15)17-12-21-8-9-25-18(21)20-17/h1-12H/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1107 kcal/mol

Physical Properties
Molecular Weight: 348.386 g/mol	logS: -6.20885	SlogP: 4.7428	Reactive groups: 0

Topological Properties
Globularity: 0.0123529	Sterimol/B1: 2.18479	Sterimol/B2: 2.74754	Sterimol/B3: 3.60861
Sterimol/B4: 6.20482	Sterimol/L: 20.8114

Surface and Volume Properties
Accessible surface: 596.507	Positive charged surface: 255.48	Negative charged surface: 341.027	Volume: 310
Hydrophobic surface: 452.436	Hydrophilic surface: 144.071

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.