MMsINC Database Search


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MMsINC code: MMs00672277

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S₂

SMILES:

S1\C(=C\c2cc([N+](=O)[O-])c(cc2)C)\C(=O)N(c2ccc(OC)cc2)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.687 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -7.06289	SlogP: 4.31762	Reactive groups: 0

Topological Properties
Globularity: 0.0733503	Sterimol/B1: 2.25616	Sterimol/B2: 3.20899	Sterimol/B3: 4.30568
Sterimol/B4: 8.99534	Sterimol/L: 16.6227

Surface and Volume Properties
Accessible surface: 608.469	Positive charged surface: 291.271	Negative charged surface: 317.198	Volume: 332.375
Hydrophobic surface: 398.568	Hydrophilic surface: 209.901

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.