MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00230821

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N(C2CCCCC2)C1
=S

InChI:

InChI=1/C20H18N2O4S2/c23-19-18(28-20(27)21(19)14-6-2-1-3-7-14)12-16-9-10-17(26-16)13-5-4-8-15(11-13)22(24)25/h4-5,8-12,14H,1-3,6-7H2/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.78 kcal/mol

Physical Properties
Molecular Weight: 414.506 g/mol	logS: -8.64607	SlogP: 5.3887	Reactive groups: 0

Topological Properties
Globularity: 0.029257	Sterimol/B1: 3.62396	Sterimol/B2: 3.62528	Sterimol/B3: 5.78932
Sterimol/B4: 6.49818	Sterimol/L: 18.5937

Surface and Volume Properties
Accessible surface: 645.392	Positive charged surface: 311.276	Negative charged surface: 334.116	Volume: 364.75
Hydrophobic surface: 448.511	Hydrophilic surface: 196.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.