MMsINC Database Search


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

MMsINC code: MMs01960930

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S₂

SMILES:

S1\C(=C/c2c3cc(OC)ccc3n(C)c2C)\C(=O)N(CCCC(O)=O)C1=S

InChI:

InChI=1/C19H20N2O4S2/c1-11-13(14-9-12(25-3)6-7-15(14)20(11)2)10-16-18(24)21(19(26)27-16)8-4-5-17(22)23/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8606 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -4.86516	SlogP: 3.92052	Reactive groups: 0

Topological Properties
Globularity: 0.0371107	Sterimol/B1: 2.34096	Sterimol/B2: 3.24023	Sterimol/B3: 4.77124
Sterimol/B4: 9.74116	Sterimol/L: 17.9311

Surface and Volume Properties
Accessible surface: 657.869	Positive charged surface: 390.663	Negative charged surface: 261.392	Volume: 363.875
Hydrophobic surface: 422.187	Hydrophilic surface: 235.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01960931
IBS-ZINC06660542