MMsINC Database Search


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MMsINC code: MMs02198129

Type: Neutral
Formula: C₁₉H₁₃N₃O₄S

SMILES:

S1\C(\NC(=O)C1c1oc(cc1)-c1cc([N+](=O)[O-])ccc1)=N/c1ccccc1

InChI:

InChI=1/C19H13N3O4S/c23-18-17(27-19(21-18)20-13-6-2-1-3-7-13)16-10-9-15(26-16)12-5-4-8-14(11-12)22(24)25/h1-11,17H,(H,20,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4898 kcal/mol

Physical Properties
Molecular Weight: 379.396 g/mol	logS: -7.97061	SlogP: 4.5421	Reactive groups: 0

Topological Properties
Globularity: 0.100962	Sterimol/B1: 2.25811	Sterimol/B2: 3.86653	Sterimol/B3: 5.6542
Sterimol/B4: 7.62658	Sterimol/L: 16.7322

Surface and Volume Properties
Accessible surface: 615.224	Positive charged surface: 277.21	Negative charged surface: 338.014	Volume: 327.875
Hydrophobic surface: 413.55	Hydrophilic surface: 201.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.