MMsINC Database Search


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MMsINC code: MMs02589425

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C19H14N2O4S2/c1-25-16-11-9-14(10-12-16)20-18(22)17(27-19(20)26)4-2-3-13-5-7-15(8-6-13)21(23)24/h2-12H,1H3/b3-2+,17-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.355 kcal/mol

Physical Properties
Molecular Weight: 398.463 g/mol	logS: -7.72169	SlogP: 4.5654	Reactive groups: 0

Topological Properties
Globularity: 0.0233612	Sterimol/B1: 2.57847	Sterimol/B2: 3.6735	Sterimol/B3: 4.77425
Sterimol/B4: 6.04138	Sterimol/L: 22.4696

Surface and Volume Properties
Accessible surface: 652.239	Positive charged surface: 287.753	Negative charged surface: 364.486	Volume: 345.25
Hydrophobic surface: 423.274	Hydrophilic surface: 228.965

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.