MMsINC Database Search


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MMsINC code: MMs03293268

Type: Neutral
Formula: C₁₈H₁₂N₂O₅S₂

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N(C(=O)c2cc([N+](=O)[O-])ccc2)C1=
S

InChI:

InChI=1/C18H12N2O5S2/c1-25-14-7-5-11(6-8-14)9-15-17(22)19(18(26)27-15)16(21)12-3-2-4-13(10-12)20(23)24/h2-10H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.928 kcal/mol

Physical Properties
Molecular Weight: 400.435 g/mol	logS: -7.23377	SlogP: 3.645	Reactive groups: 0

Topological Properties
Globularity: 0.0641541	Sterimol/B1: 2.23987	Sterimol/B2: 3.82527	Sterimol/B3: 4.35831
Sterimol/B4: 6.94147	Sterimol/L: 18.5633

Surface and Volume Properties
Accessible surface: 602.184	Positive charged surface: 282.579	Negative charged surface: 319.605	Volume: 327.5
Hydrophobic surface: 369.866	Hydrophilic surface: 232.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.