MMsINC Database Search


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

MMsINC code: MMs02716801

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S(=O)(=O)(n1c2c(cc1C(O)c1ncccc1)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C21H18N2O4S/c1-27-16-10-11-19-15(13-16)14-20(21(24)18-9-5-6-12-22-18)23(19)28(25,26)17-7-3-2-4-8-17/h2-14,21,24H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.684 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -4.25274	SlogP: 3.4591	Reactive groups: 0

Topological Properties
Globularity: 0.168747	Sterimol/B1: 3.27095	Sterimol/B2: 4.67385	Sterimol/B3: 5.81205
Sterimol/B4: 6.76826	Sterimol/L: 14.8904

Surface and Volume Properties
Accessible surface: 600.087	Positive charged surface: 341.604	Negative charged surface: 251.998	Volume: 354.5
Hydrophobic surface: 503.335	Hydrophilic surface: 96.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.