MMsINC Database Search


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

MMsINC code: MMs00233316

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C18H14N2O4S2/c1-2-24-15-8-6-13(7-9-15)19-17(21)16(26-18(19)25)11-12-4-3-5-14(10-12)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)=120.971 kcal/mol

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

Topological Properties
Globularity: 0.0408399	Sterimol/B1: 2.51847	Sterimol/B2: 4.20866	Sterimol/B3: 4.74514
Sterimol/B4: 5.33499	Sterimol/L: 19.3651

Surface and Volume Properties
Accessible surface: 621.087	Positive charged surface: 281.434	Negative charged surface: 339.653	Volume: 335.125
Hydrophobic surface: 384.384	Hydrophilic surface: 236.703

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.