MMsINC Database Search


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MMsINC code: MMs00434809

Type: Neutral
Formula: C₂₀H₁₃N₃O₄S

SMILES:

S\1\C(=C/c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N/C/1=N\c1cc
ccc1

InChI:

InChI=1/C20H13N3O4S/c24-19-18(28-20(22-19)21-14-6-2-1-3-7-14)12-16-9-10-17(27-16)13-5-4-8-15(11-13)23(25)26/h1-12H,(H,21,22,24)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1456 kcal/mol

Physical Properties
Molecular Weight: 391.407 g/mol	logS: -7.94627	SlogP: 4.7464	Reactive groups: 0

Topological Properties
Globularity: 0.0132749	Sterimol/B1: 2.72463	Sterimol/B2: 3.04402	Sterimol/B3: 4.67392
Sterimol/B4: 8.17105	Sterimol/L: 17.1142

Surface and Volume Properties
Accessible surface: 621.334	Positive charged surface: 277.256	Negative charged surface: 344.078	Volume: 339
Hydrophobic surface: 440.176	Hydrophilic surface: 181.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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.