MMsINC Database Search


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

MMsINC code: MMs01396112

Type: Neutral
Formula: C₂₁H₁₉NO₄S₂

SMILES:

S1\C(=C\c2ccc(OCc3ccc(cc3)C(OC)=O)cc2)\C(=O)N(CC)C1=S

InChI:

InChI=1/C21H19NO4S2/c1-3-22-19(23)18(28-21(22)27)12-14-6-10-17(11-7-14)26-13-15-4-8-16(9-5-15)20(24)25-2/h4-12H,3,13H2,1-2H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.905 kcal/mol

Physical Properties
Molecular Weight: 413.518 g/mol	logS: -6.76517	SlogP: 4.5397	Reactive groups: 0

Topological Properties
Globularity: 0.0249005	Sterimol/B1: 2.38636	Sterimol/B2: 4.65989	Sterimol/B3: 4.76145
Sterimol/B4: 5.73202	Sterimol/L: 23.3259

Surface and Volume Properties
Accessible surface: 698.721	Positive charged surface: 390.833	Negative charged surface: 307.888	Volume: 377.5
Hydrophobic surface: 494.449	Hydrophilic surface: 204.272

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.