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MMsINC code: MMs00259799

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S₂

SMILES:

S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(c2ccc(OCC)cc2)C1=S

InChI:

InChI=1/C18H14N2O4S2/c1-2-24-15-9-7-13(8-10-15)19-17(21)16(26-18(19)25)11-12-3-5-14(6-4-12)20(22)23/h3-11H,2H2,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.493 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -7.22963	SlogP: 4.3993	Reactive groups: 0

Topological Properties
Globularity: 0.0346917	Sterimol/B1: 2.64636	Sterimol/B2: 3.43798	Sterimol/B3: 4.37834
Sterimol/B4: 6.03545	Sterimol/L: 20.9764

Surface and Volume Properties
Accessible surface: 618.12	Positive charged surface: 279.815	Negative charged surface: 338.305	Volume: 331
Hydrophobic surface: 380.977	Hydrophilic surface: 237.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.