MMsINC Database Search


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

MMsINC code: MMs02934569

Type: Neutral
Formula: C₂₅H₂₀N₂O₄S

SMILES:

S=C(Nc1ccc(cc1)C1=Cc2c(OC1=O)cccc2)NC(=O)c1cccc(C)c1OC

InChI:

InChI=1/C25H20N2O4S/c1-15-6-5-8-19(22(15)30-2)23(28)27-25(32)26-18-12-10-16(11-13-18)20-14-17-7-3-4-9-21(17)31-24(20)29/h3-14H,1-2H3,(H2,26,27,28,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.985 kcal/mol

Physical Properties
Molecular Weight: 444.511 g/mol	logS: -8.19282	SlogP: 4.59002	Reactive groups: 0

Topological Properties
Globularity: 0.0314608	Sterimol/B1: 3.47145	Sterimol/B2: 3.86962	Sterimol/B3: 4.66839
Sterimol/B4: 5.88296	Sterimol/L: 23.1353

Surface and Volume Properties
Accessible surface: 719.583	Positive charged surface: 409.282	Negative charged surface: 310.301	Volume: 410.375
Hydrophobic surface: 563.116	Hydrophilic surface: 156.467

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.